5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine

C12H13ClN4 — CID 80755325

IUPAC5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(Cl)c(Nc2cccc(C)c2)n1
InChIInChI=1S/C12H13ClN4/c1-8-4-3-5-9(6-8)16-11-10(13)7-15-12(14-2)17-11/h3-7H,1-2H3,(H2,14,15,16,17)
InChIKeyJEWUPLNABYVVNZ-UHFFFAOYSA-N
MW248.72 g/mol
LogP3.22
Rot. Bonds3

About 5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 80755325) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
PubChem CID80755325
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(Cl)c(Nc2cccc(C)c2)n1
InChIInChI=1S/C12H13ClN4/c1-8-4-3-5-9(6-8)16-11-10(13)7-15-12(14-2)17-11/h3-7H,1-2H3,(H2,14,15,16,17)
InChIKeyJEWUPLNABYVVNZ-UHFFFAOYSA-N
XLogP3.22
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine (CID 80755325) is 5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine is CNc1ncc(Cl)c(Nc2cccc(C)c2)n1.
What is the InChIKey of 5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JEWUPLNABYVVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-8-4-3-5-9(6-8)16-11-10(13)7-15-12(14-2)17-11/h3-7H,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 248.72 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80755325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).