1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

C12H13ClN4 — CID 1201004

IUPAC1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2cc(Cl)ncn2)cc1
InChIInChI=1S/C12H13ClN4/c1-17(2)10-5-3-9(4-6-10)16-12-7-11(13)14-8-15-12/h3-8H,1-2H3,(H,14,15,16)
InChIKeyOHEQIHGFHCGZKW-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.94
Rot. Bonds3

About 1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 1201004) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID1201004
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2cc(Cl)ncn2)cc1
InChIInChI=1S/C12H13ClN4/c1-17(2)10-5-3-9(4-6-10)16-12-7-11(13)14-8-15-12/h3-8H,1-2H3,(H,14,15,16)
InChIKeyOHEQIHGFHCGZKW-UHFFFAOYSA-N
XLogP2.94
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (CID 1201004) is 1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(Nc2cc(Cl)ncn2)cc1.
What is the InChIKey of 1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is OHEQIHGFHCGZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-17(2)10-5-3-9(4-6-10)16-12-7-11(13)14-8-15-12/h3-8H,1-2H3,(H,14,15,16).
What are the key properties of 1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 248.72 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-chloropyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 1201004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).