6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine

C12H13ClN4S — CID 103291468

IUPAC6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(SCc2ccccc2Cl)nc(N)n1
InChIInChI=1S/C12H13ClN4S/c1-15-10-6-11(17-12(14)16-10)18-7-8-4-2-3-5-9(8)13/h2-6H,7H2,1H3,(H3,14,15,16,17)
InChIKeyWMCCINIMEXGUQL-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.05
Rot. Bonds4

About 6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine

6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 103291468) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID103291468
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(SCc2ccccc2Cl)nc(N)n1
InChIInChI=1S/C12H13ClN4S/c1-15-10-6-11(17-12(14)16-10)18-7-8-4-2-3-5-9(8)13/h2-6H,7H2,1H3,(H3,14,15,16,17)
InChIKeyWMCCINIMEXGUQL-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-tert-butyl-6-[(2-chlorophenyl)methylsulfanyl]-N-methylpyrimidin-4-amine
CID 103291531
4-chloro-6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-2-amine
CID 103288736
[6-[(2-chlorophenyl)methylsulfanyl]-2-methylpyrimidin-4-yl]hydrazine
CID 103291602
[6-[(2-chlorophenyl)methylsulfanyl]-2-propan-2-ylpyrimidin-4-yl]hydrazine
CID 103291599
6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine
CID 80892292
4-[(2-chlorophenyl)methylsulfanyl]-N-ethyl-6-methylpyrimidin-2-amine
CID 103291463
4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine
CID 107765242
2-[(2-chlorophenyl)methylsulfanyl]quinolin-6-amine
CID 103288249
6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine
CID 80890553
6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 114793040
2-[(2-chlorophenyl)sulfanylmethyl]-N,6-dimethylpyrimidin-4-amine
CID 66153137
4-N-[(2-chlorophenyl)methyl]-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine
CID 80898733

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine (CID 103291468) is 6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine is CNc1cc(SCc2ccccc2Cl)nc(N)n1.
What is the InChIKey of 6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is WMCCINIMEXGUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-15-10-6-11(17-12(14)16-10)18-7-8-4-2-3-5-9(8)13/h2-6H,7H2,1H3,(H3,14,15,16,17).
What are the key properties of 6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine?
6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-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 6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 103291468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).