6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine

C13H14ClFN4S — CID 1475481

IUPAC6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
SMILESCNc1nc(Cl)c(SC)c(NCc2ccc(F)cc2)n1
InChIInChI=1S/C13H14ClFN4S/c1-16-13-18-11(14)10(20-2)12(19-13)17-7-8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyJGTLHFGSZMIYTA-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.64
Rot. Bonds5

About 6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine

6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine (PubChem CID 1475481) has the molecular formula C13H14ClFN4S and a molecular weight of 312.80 g/mol. Its IUPAC name is 6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
PubChem CID1475481
Molecular FormulaC13H14ClFN4S
Molecular Weight312.80 g/mol
Exact Mass312.06
IUPAC Name6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
SMILESCNc1nc(Cl)c(SC)c(NCc2ccc(F)cc2)n1
InChIInChI=1S/C13H14ClFN4S/c1-16-13-18-11(14)10(20-2)12(19-13)17-7-8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyJGTLHFGSZMIYTA-UHFFFAOYSA-N
XLogP3.64
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Pyrimidinamine, 6-chloro-2-methyl-N-(phenylmethyl)-5-(2-propenyl)-
CID 854382
UK 177
CID 198384
N~4~-benzyl-6-fluoropyrimidine-2,4-diamine
CID 676906
N4-benzyl-6-chloro-N4-methylpyrimidine-2,4-diamine
CID 1481936
[4-Chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide
CID 11373215
4-Chloro-6-[(2,2,2-trifluoroethyl)amino]-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl(methyl)cyanamide
CID 11395341
N-benzyl-6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-4-amine
CID 13636867
6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 13636869
4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-(2-phenylethyl)pyrimidin-2-amine
CID 15567755
4-chloro-N-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
CID 15567763
4-chloro-N-[(2-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
CID 15567765
N-[(4-tert-butylphenyl)methyl]-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
CID 15567766

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine (CID 1475481) is 6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine is CNc1nc(Cl)c(SC)c(NCc2ccc(F)cc2)n1.
What is the InChIKey of 6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine?
The InChIKey is JGTLHFGSZMIYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4S/c1-16-13-18-11(14)10(20-2)12(19-13)17-7-8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine?
6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine has a molecular weight of 312.80 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine is sourced from PubChem (CID 1475481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).