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Chemical ID: 4266104
Chemical ID:
4266104
Name [?]:
isopropyl 1,6-dimethyl-2-oxo-4-phenyl-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=O)N1C)c2ccccc2)C(=O)OC(C)C
InChi [?]:
InChI=1/C16H20N2O3/c1-10(2)21-15(19)13-11(3)18(4)16(20)17-14(13)12-8-6-5-7-9-12/h5-10,14H,1-4H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:20,21,1,9,13,12,14,11,15,19,2,10,3,4,16,6,5,8,17,7,18/E:(1,2)(6,7)(8,9)/rA:21cCCCCNCONCCCCCCCCOOCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s3;d16;s16;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.39082 |
Area: | 458.619 |
Solvation: | -2.07465 |
Coulombic: | -50.973 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 288.342 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.94 |
LogP (Chemaxon): | 1.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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