6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine

C17H12ClF3N4S — CID 22545533

IUPAC6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccccc2C(F)(F)F)ncnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClF3N4S/c18-10-5-7-11(8-6-10)26-16-14(22)15(23-9-24-16)25-13-4-2-1-3-12(13)17(19,20)21/h1-9H,22H2,(H,23,24,25)
InChIKeyZSBGHIRRRJXMGZ-UHFFFAOYSA-N
MW396.83 g/mol
LogP5.63
Rot. Bonds4

About 6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine

6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine (PubChem CID 22545533) has the molecular formula C17H12ClF3N4S and a molecular weight of 396.83 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
PubChem CID22545533
Molecular FormulaC17H12ClF3N4S
Molecular Weight396.83 g/mol
Exact Mass396.04
IUPAC Name6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccccc2C(F)(F)F)ncnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClF3N4S/c18-10-5-7-11(8-6-10)26-16-14(22)15(23-9-24-16)25-13-4-2-1-3-12(13)17(19,20)21/h1-9H,22H2,(H,23,24,25)
InChIKeyZSBGHIRRRJXMGZ-UHFFFAOYSA-N
XLogP5.63
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.83
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2-chlorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136581
6-chloro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 23477466
4-N-(3-chloro-2-methylphenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 22545323
6-(4-chlorophenyl)sulfanyl-4-N-(2,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 19136571
6-N-phenyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22545606
N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22545639
6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 22544900
4-N-(3-chloro-2-methylphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22545302
4-(4-chlorophenyl)sulfanyl-6-(2,2-diphenylhydrazinyl)pyrimidin-5-amine
CID 19136570
4-N-(3-chlorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136585
4-N-(6-methyl-2-pyridinyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542257
4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136643

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine (CID 22545533) is 6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine is Nc1c(Nc2ccccc2C(F)(F)F)ncnc1Sc1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
The InChIKey is ZSBGHIRRRJXMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4S/c18-10-5-7-11(8-6-10)26-16-14(22)15(23-9-24-16)25-13-4-2-1-3-12(13)17(19,20)21/h1-9H,22H2,(H,23,24,25).
What are the key properties of 6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine?
6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine has a molecular weight of 396.83 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 22545533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).