4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine

C11H12ClN3 — CID 89312174

IUPAC4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine
SMILESCc1cccc(NC2=NC(Cl)C=CN2)c1
InChIInChI=1S/C11H12ClN3/c1-8-3-2-4-9(7-8)14-11-13-6-5-10(12)15-11/h2-7,10H,1H3,(H2,13,14,15)
InChIKeyKMNXULRSKKJTGF-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.44
Rot. Bonds1

About 4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine

4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine (PubChem CID 89312174) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine
PubChem CID89312174
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine
SMILESCc1cccc(NC2=NC(Cl)C=CN2)c1
InChIInChI=1S/C11H12ClN3/c1-8-3-2-4-9(7-8)14-11-13-6-5-10(12)15-11/h2-7,10H,1H3,(H2,13,14,15)
InChIKeyKMNXULRSKKJTGF-UHFFFAOYSA-N
XLogP2.44
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine?
The IUPAC name of 4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine (CID 89312174) is 4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine is Cc1cccc(NC2=NC(Cl)C=CN2)c1.
What is the InChIKey of 4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine?
The InChIKey is KMNXULRSKKJTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-8-3-2-4-9(7-8)14-11-13-6-5-10(12)15-11/h2-7,10H,1H3,(H2,13,14,15).
What are the key properties of 4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine?
4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine has a molecular weight of 221.69 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylphenyl)-1,4-dihydropyrimidin-2-amine is sourced from PubChem (CID 89312174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).