1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea

C13H13ClN4O — CID 901026

IUPAC1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NNc2cccc(Cl)n2)cc1
InChIInChI=1S/C13H13ClN4O/c1-9-5-7-10(8-6-9)15-13(19)18-17-12-4-2-3-11(14)16-12/h2-8H,1H3,(H,16,17)(H2,15,18,19)
InChIKeyKXMZQRBKNOOUBT-UHFFFAOYSA-N
MW276.73 g/mol
LogP3.19
Rot. Bonds3

About 1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea

1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea (PubChem CID 901026) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea
PubChem CID901026
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NNc2cccc(Cl)n2)cc1
InChIInChI=1S/C13H13ClN4O/c1-9-5-7-10(8-6-9)15-13(19)18-17-12-4-2-3-11(14)16-12/h2-8H,1H3,(H,16,17)(H2,15,18,19)
InChIKeyKXMZQRBKNOOUBT-UHFFFAOYSA-N
XLogP3.19
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea (CID 901026) is 1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NNc2cccc(Cl)n2)cc1.
What is the InChIKey of 1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea?
The InChIKey is KXMZQRBKNOOUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-9-5-7-10(8-6-9)15-13(19)18-17-12-4-2-3-11(14)16-12/h2-8H,1H3,(H,16,17)(H2,15,18,19).
What are the key properties of 1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea?
1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea has a molecular weight of 276.73 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-pyridinyl)amino]-3-(4-methylphenyl)urea is sourced from PubChem (CID 901026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).