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Chemical ID: 4775438
Chemical ID:
4775438
Name [?]:
5-[(4-fluorophenyl)methyl]-6-methyl-2-(1-methylprop-2-enylsulfanyl)pyrimidin-4-ol
SMILES [?]:
Cc1c(c(nc(n1)SC(C)C=C)O)Cc2ccc(cc2)F
InChi [?]:
InChI=1/C16H17FN2OS/c1-4-10(2)21-16-18-11(3)14(15(20)19-16)9-12-5-7-13(17)8-6-12/h4-8,10H,1,9H2,2-3H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:12,10,1,11,16,20,17,19,14,9,2,15,18,3,4,6,21,7,5,13,8/E:(5,6)(7,8)/rA:21cCCCCNCNSCCCCOCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s9;d11;s4;s3;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17FN2OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.18689 |
Area: | 487.124 |
Solvation: | -2.99122 |
Coulombic: | -35.1493 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 304.383 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.76 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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