1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea

C13H12ClN3O — CID 2815694

IUPAC1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea
SMILESCc1ccc(NC(=O)Nc2cccnc2)cc1Cl
InChIInChI=1S/C13H12ClN3O/c1-9-4-5-10(7-12(9)14)16-13(18)17-11-3-2-6-15-8-11/h2-8H,1H3,(H2,16,17,18)
InChIKeyXGQKCIVUSIMFRF-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.69
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea

1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea (PubChem CID 2815694) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea
PubChem CID2815694
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea
SMILESCc1ccc(NC(=O)Nc2cccnc2)cc1Cl
InChIInChI=1S/C13H12ClN3O/c1-9-4-5-10(7-12(9)14)16-13(18)17-11-3-2-6-15-8-11/h2-8H,1H3,(H2,16,17,18)
InChIKeyXGQKCIVUSIMFRF-UHFFFAOYSA-N
XLogP3.69
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea (CID 2815694) is 1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea is Cc1ccc(NC(=O)Nc2cccnc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea?
The InChIKey is XGQKCIVUSIMFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-9-4-5-10(7-12(9)14)16-13(18)17-11-3-2-6-15-8-11/h2-8H,1H3,(H2,16,17,18).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea?
1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea has a molecular weight of 261.71 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-pyridin-3-ylurea is sourced from PubChem (CID 2815694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).