4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile

C22H13ClF3N5OS2 — CID 90654606

IUPAC4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H13ClF3N5OS2/c23-14-5-1-13(2-6-14)20-29-15(10-33-20)11-34-21-30-18(17(9-27)19(28)31-21)12-3-7-16(8-4-12)32-22(24,25)26/h1-8,10H,11H2,(H2,28,30,31)
InChIKeyHEXUMOHREKBWGB-UHFFFAOYSA-N
MW519.96 g/mol
LogP6.57
Rot. Bonds6

About 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile

4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile (PubChem CID 90654606) has the molecular formula C22H13ClF3N5OS2 and a molecular weight of 519.96 g/mol. Its IUPAC name is 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
PubChem CID90654606
Molecular FormulaC22H13ClF3N5OS2
Molecular Weight519.96 g/mol
Exact Mass519.02
IUPAC Name4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H13ClF3N5OS2/c23-14-5-1-13(2-6-14)20-29-15(10-33-20)11-34-21-30-18(17(9-27)19(28)31-21)12-3-7-16(8-4-12)32-22(24,25)26/h1-8,10H,11H2,(H2,28,30,31)
InChIKeyHEXUMOHREKBWGB-UHFFFAOYSA-N
XLogP6.57
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.96
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile (CID 90654606) is 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is HEXUMOHREKBWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N5OS2/c23-14-5-1-13(2-6-14)20-29-15(10-33-20)11-34-21-30-18(17(9-27)19(28)31-21)12-3-7-16(8-4-12)32-22(24,25)26/h1-8,10H,11H2,(H2,28,30,31).
What are the key properties of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile?
4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 519.96 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90654606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).