2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine

C10H9ClN4 — CID 87820280

IUPAC2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine
SMILESNc1ccc(N)c(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C10H9ClN4/c11-10-14-4-3-9(15-10)7-5-6(12)1-2-8(7)13/h1-5H,12-13H2
InChIKeyCQBCQICFPLURMH-UHFFFAOYSA-N
MW220.66 g/mol
LogP1.96
Rot. Bonds1

About 2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine

2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine (PubChem CID 87820280) has the molecular formula C10H9ClN4 and a molecular weight of 220.66 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine
PubChem CID87820280
Molecular FormulaC10H9ClN4
Molecular Weight220.66 g/mol
Exact Mass220.05
IUPAC Name2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine
SMILESNc1ccc(N)c(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C10H9ClN4/c11-10-14-4-3-9(15-10)7-5-6(12)1-2-8(7)13/h1-5H,12-13H2
InChIKeyCQBCQICFPLURMH-UHFFFAOYSA-N
XLogP1.96
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine?
The IUPAC name of 2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine (CID 87820280) is 2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine?
The canonical SMILES for 2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine is Nc1ccc(N)c(-c2ccnc(Cl)n2)c1.
What is the InChIKey of 2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine?
The InChIKey is CQBCQICFPLURMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4/c11-10-14-4-3-9(15-10)7-5-6(12)1-2-8(7)13/h1-5H,12-13H2.
What are the key properties of 2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine?
2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine has a molecular weight of 220.66 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrimidin-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 87820280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).