1-[(6-chloro-2-pyridinyl)amino]-3-phenylurea

C12H11ClN4O — CID 901020

IUPAC1-[(6-chloro-2-pyridinyl)amino]-3-phenylurea
SMILESO=C(NNc1cccc(Cl)n1)Nc1ccccc1
InChIInChI=1S/C12H11ClN4O/c13-10-7-4-8-11(15-10)16-17-12(18)14-9-5-2-1-3-6-9/h1-8H,(H,15,16)(H2,14,17,18)
InChIKeyOLAHHUKOUBFQPS-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.88
Rot. Bonds3

About 1-[(6-chloro-2-pyridinyl)amino]-3-phenylurea

1-[(6-chloro-2-pyridinyl)amino]-3-phenylurea (PubChem CID 901020) has the molecular formula C12H11ClN4O and a molecular weight of 262.70 g/mol. Its IUPAC name is 1-[(6-chloro-2-pyridinyl)amino]-3-phenylurea.

Molecular Properties

Compound Name1-[(6-chloro-2-pyridinyl)amino]-3-phenylurea
PubChem CID901020
Molecular FormulaC12H11ClN4O
Molecular Weight262.70 g/mol
Exact Mass262.06
IUPAC Name1-[(6-chloro-2-pyridinyl)amino]-3-phenylurea
SMILESO=C(NNc1cccc(Cl)n1)Nc1ccccc1
InChIInChI=1S/C12H11ClN4O/c13-10-7-4-8-11(15-10)16-17-12(18)14-9-5-2-1-3-6-9/h1-8H,(H,15,16)(H2,14,17,18)
InChIKeyOLAHHUKOUBFQPS-UHFFFAOYSA-N
XLogP2.88
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.88
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-phenylurea?
The IUPAC name of 1-[(6-chloro-2-pyridinyl)amino]-3-phenylurea (CID 901020) is 1-[(6-chloro-2-pyridinyl)amino]-3-phenylurea.
What is the SMILES notation for 1-[(6-chloro-2-pyridinyl)amino]-3-phenylurea?
The canonical SMILES for 1-[(6-chloro-2-pyridinyl)amino]-3-phenylurea is O=C(NNc1cccc(Cl)n1)Nc1ccccc1.
What is the InChIKey of 1-[(6-chloro-2-pyridinyl)amino]-3-phenylurea?
The InChIKey is OLAHHUKOUBFQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O/c13-10-7-4-8-11(15-10)16-17-12(18)14-9-5-2-1-3-6-9/h1-8H,(H,15,16)(H2,14,17,18).
What are the key properties of 1-[(6-chloro-2-pyridinyl)amino]-3-phenylurea?
1-[(6-chloro-2-pyridinyl)amino]-3-phenylurea has a molecular weight of 262.70 g/mol, XLogP of 2.88, 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-phenylurea is sourced from PubChem (CID 901020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).