1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine

C12H13ClN4S — CID 86686747

IUPAC1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine
SMILESCSc1nc(Cl)cc(Nc2ccc(C)cc2N)n1
InChIInChI=1S/C12H13ClN4S/c1-7-3-4-9(8(14)5-7)15-11-6-10(13)16-12(17-11)18-2/h3-6H,14H2,1-2H3,(H,15,16,17)
InChIKeyWAMHVMMVQUJKMH-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.49
Rot. Bonds3

About 1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine

1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine (PubChem CID 86686747) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine
PubChem CID86686747
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine
SMILESCSc1nc(Cl)cc(Nc2ccc(C)cc2N)n1
InChIInChI=1S/C12H13ClN4S/c1-7-3-4-9(8(14)5-7)15-11-6-10(13)16-12(17-11)18-2/h3-6H,14H2,1-2H3,(H,15,16,17)
InChIKeyWAMHVMMVQUJKMH-UHFFFAOYSA-N
XLogP3.49
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine (CID 86686747) is 1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine is CSc1nc(Cl)cc(Nc2ccc(C)cc2N)n1.
What is the InChIKey of 1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine?
The InChIKey is WAMHVMMVQUJKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-7-3-4-9(8(14)5-7)15-11-6-10(13)16-12(17-11)18-2/h3-6H,14H2,1-2H3,(H,15,16,17).
What are the key properties of 1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine?
1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine has a molecular weight of 280.78 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 86686747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).