4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine

C16H11Cl2FN4S — CID 19136643

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(F)c(Cl)c2)ncnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2FN4S/c17-9-1-4-11(5-2-9)24-16-14(20)15(21-8-22-16)23-10-3-6-13(19)12(18)7-10/h1-8H,20H2,(H,21,22,23)
InChIKeyBPNPEGCGBFTPMU-UHFFFAOYSA-N
MW381.26 g/mol
LogP5.40
Rot. Bonds4

About 4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine

4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine (PubChem CID 19136643) has the molecular formula C16H11Cl2FN4S and a molecular weight of 381.26 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
PubChem CID19136643
Molecular FormulaC16H11Cl2FN4S
Molecular Weight381.26 g/mol
Exact Mass380.01
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(F)c(Cl)c2)ncnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2FN4S/c17-9-1-4-11(5-2-9)24-16-14(20)15(21-8-22-16)23-10-3-6-13(19)12(18)7-10/h1-8H,20H2,(H,21,22,23)
InChIKeyBPNPEGCGBFTPMU-UHFFFAOYSA-N
XLogP5.40
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.26
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine
CID 19149738
6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 22544900
4-N-(3-chlorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136585
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
6-(4-chlorophenyl)sulfanyl-4-N-(2,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 19136571
6-(4-chlorophenyl)sulfanyl-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19136592
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-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150565
4-N-(3-chlorophenyl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19148358
dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547577
6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152959

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine (CID 19136643) is 4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine is Nc1c(Nc2ccc(F)c(Cl)c2)ncnc1Sc1ccc(Cl)cc1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine?
The InChIKey is BPNPEGCGBFTPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN4S/c17-9-1-4-11(5-2-9)24-16-14(20)15(21-8-22-16)23-10-3-6-13(19)12(18)7-10/h1-8H,20H2,(H,21,22,23).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine has a molecular weight of 381.26 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine is sourced from PubChem (CID 19136643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).