6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine

C16H11Cl3N4S — CID 22544900

IUPAC6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2cc(Cl)cc(Cl)c2)ncnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl3N4S/c17-9-1-3-13(4-2-9)24-16-14(20)15(21-8-22-16)23-12-6-10(18)5-11(19)7-12/h1-8H,20H2,(H,21,22,23)
InChIKeyITEZMWJGJMYVJE-UHFFFAOYSA-N
MW397.72 g/mol
LogP5.91
Rot. Bonds4

About 6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine

6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine (PubChem CID 22544900) has the molecular formula C16H11Cl3N4S and a molecular weight of 397.72 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine
PubChem CID22544900
Molecular FormulaC16H11Cl3N4S
Molecular Weight397.72 g/mol
Exact Mass395.98
IUPAC Name6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2cc(Cl)cc(Cl)c2)ncnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl3N4S/c17-9-1-3-13(4-2-9)24-16-14(20)15(21-8-22-16)23-12-6-10(18)5-11(19)7-12/h1-8H,20H2,(H,21,22,23)
InChIKeyITEZMWJGJMYVJE-UHFFFAOYSA-N
XLogP5.91
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.72
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3-chlorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136585
4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136643
6-(4-chlorophenyl)sulfanyl-4-N-(2,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 19136571
dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547577
6-(4-chlorophenyl)sulfanyl-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19136592
4-N-(3-chlorophenyl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19148358
4-N-(2-chlorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136581
1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone
CID 22547377
4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine
CID 19149738
4-N-(3-chloro-2-methylphenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 22545323
6-N-(2,4-dichlorophenyl)-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544993
6-(4-chlorophenyl)sulfanyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 22545533

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine (CID 22544900) is 6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine is Nc1c(Nc2cc(Cl)cc(Cl)c2)ncnc1Sc1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine?
The InChIKey is ITEZMWJGJMYVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N4S/c17-9-1-3-13(4-2-9)24-16-14(20)15(21-8-22-16)23-12-6-10(18)5-11(19)7-12/h1-8H,20H2,(H,21,22,23).
What are the key properties of 6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine?
6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine has a molecular weight of 397.72 g/mol, XLogP of 5.91, 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-(3,5-dichlorophenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22544900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).