6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine

C12H13ClN4 — CID 14257437

IUPAC6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1ccc(CNc2cc(Cl)nc(N)n2)cc1
InChIInChI=1S/C12H13ClN4/c1-8-2-4-9(5-3-8)7-15-11-6-10(13)16-12(14)17-11/h2-6H,7H2,1H3,(H3,14,15,16,17)
InChIKeyNOJKOTBYOAEOFZ-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.63
Rot. Bonds3

About 6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine

6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 14257437) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID14257437
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1ccc(CNc2cc(Cl)nc(N)n2)cc1
InChIInChI=1S/C12H13ClN4/c1-8-2-4-9(5-3-8)7-15-11-6-10(13)16-12(14)17-11/h2-6H,7H2,1H3,(H3,14,15,16,17)
InChIKeyNOJKOTBYOAEOFZ-UHFFFAOYSA-N
XLogP2.63
TPSA63.83 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 ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine (CID 14257437) is 6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine is Cc1ccc(CNc2cc(Cl)nc(N)n2)cc1.
What is the InChIKey of 6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is NOJKOTBYOAEOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-8-2-4-9(5-3-8)7-15-11-6-10(13)16-12(14)17-11/h2-6H,7H2,1H3,(H3,14,15,16,17).
What are the key properties of 6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine?
6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 248.72 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 14257437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).