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Chemical ID: 4311029
Chemical ID:
4311029
Name [?]:
cyclopentyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=O)N1C)c2ccc(cc2)Cl)C(=O)OC3CCCC3
InChi [?]:
InChI=1/C18H21ClN2O3/c1-11-15(17(22)24-14-5-3-4-6-14)16(20-18(23)21(11)2)12-7-9-13(19)10-8-12/h7-10,14,16H,3-6H2,1-2H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,9,22,23,21,24,11,15,12,14,2,10,13,20,3,4,17,6,16,5,8,18,7,19/E:(3,4)(5,6)(7,8)(9,10)/rA:24cCCCCNCONCCCCCCCClCOOCCCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s13;s3;d17;s17;s19;s20;s21;s22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21ClN2O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0603 |
Area: | 523.183 |
Solvation: | -2.01924 |
Coulombic: | -51.6231 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 348.824 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.94 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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