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

C16H12ClFN4S — CID 19149738

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(F)c(Cl)c2)ncnc1Sc1ccccc1
InChIInChI=1S/C16H12ClFN4S/c17-12-8-10(6-7-13(12)18)22-15-14(19)16(21-9-20-15)23-11-4-2-1-3-5-11/h1-9H,19H2,(H,20,21,22)
InChIKeyHBCHUXMESCTXCR-UHFFFAOYSA-N
MW346.82 g/mol
LogP4.75
Rot. Bonds4

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

4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine (PubChem CID 19149738) has the molecular formula C16H12ClFN4S and a molecular weight of 346.82 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine
PubChem CID19149738
Molecular FormulaC16H12ClFN4S
Molecular Weight346.82 g/mol
Exact Mass346.05
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(F)c(Cl)c2)ncnc1Sc1ccccc1
InChIInChI=1S/C16H12ClFN4S/c17-12-8-10(6-7-13(12)18)22-15-14(19)16(21-9-20-15)23-11-4-2-1-3-5-11/h1-9H,19H2,(H,20,21,22)
InChIKeyHBCHUXMESCTXCR-UHFFFAOYSA-N
XLogP4.75
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136643
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
4-N-(3-chlorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136585
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153095
6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 22544900
6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152959
4-N-(2-chlorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136581
6-N-(3-chloro-4-fluorophenyl)-4-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 19145485
4-N-(3-chlorophenyl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19148358
4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19136455
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

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine (CID 19149738) is 4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine is Nc1c(Nc2ccc(F)c(Cl)c2)ncnc1Sc1ccccc1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine?
The InChIKey is HBCHUXMESCTXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4S/c17-12-8-10(6-7-13(12)18)22-15-14(19)16(21-9-20-15)23-11-4-2-1-3-5-11/h1-9H,19H2,(H,20,21,22).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine has a molecular weight of 346.82 g/mol, XLogP of 4.75, 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-phenylsulfanylpyrimidine-4,5-diamine is sourced from PubChem (CID 19149738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).