4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine

C12H13ClN4S — CID 80765688

IUPAC4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H13ClN4S/c1-18-12-16-10(14)6-11(17-12)15-7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H3,14,15,16,17)
InChIKeyYEJLFBCKVFQHDE-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.05
Rot. Bonds4

About 4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine

4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 80765688) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID80765688
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H13ClN4S/c1-18-12-16-10(14)6-11(17-12)15-7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H3,14,15,16,17)
InChIKeyYEJLFBCKVFQHDE-UHFFFAOYSA-N
XLogP3.05
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfanyl-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80827775
N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine
CID 4190856
4-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80785928
N-benzyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
CID 80932956
N-[(4-fluorophenyl)methyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine
CID 171705235
6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine
CID 80793102
6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine
CID 80542468
4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine
CID 80934899
4-N-[(3,4-difluorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 80805632
4-N-[(4-chlorophenyl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80794822
S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate
CID 91040644
6-N-methyl-2-methylsulfanyl-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 80773056

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine (CID 80765688) is 4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine is CSc1nc(N)cc(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is YEJLFBCKVFQHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-18-12-16-10(14)6-11(17-12)15-7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 280.78 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 80765688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).