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

C13H13N3O — CID 6469540

IUPAC1-(3-methylphenyl)-3-pyridin-4-ylurea
SMILESCc1cccc(NC(=O)Nc2ccncc2)c1
InChIInChI=1S/C13H13N3O/c1-10-3-2-4-12(9-10)16-13(17)15-11-5-7-14-8-6-11/h2-9H,1H3,(H2,14,15,16,17)
InChIKeyCBYUOCRHQUTHHO-UHFFFAOYSA-N
MW227.27 g/mol
LogP3.03
Rot. Bonds2

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

1-(3-methylphenyl)-3-pyridin-4-ylurea (PubChem CID 6469540) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-pyridin-4-ylurea
PubChem CID6469540
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name1-(3-methylphenyl)-3-pyridin-4-ylurea
SMILESCc1cccc(NC(=O)Nc2ccncc2)c1
InChIInChI=1S/C13H13N3O/c1-10-3-2-4-12(9-10)16-13(17)15-11-5-7-14-8-6-11/h2-9H,1H3,(H2,14,15,16,17)
InChIKeyCBYUOCRHQUTHHO-UHFFFAOYSA-N
XLogP3.03
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-pyridin-4-ylurea?
The IUPAC name of 1-(3-methylphenyl)-3-pyridin-4-ylurea (CID 6469540) is 1-(3-methylphenyl)-3-pyridin-4-ylurea.
What is the SMILES notation for 1-(3-methylphenyl)-3-pyridin-4-ylurea?
The canonical SMILES for 1-(3-methylphenyl)-3-pyridin-4-ylurea is Cc1cccc(NC(=O)Nc2ccncc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-pyridin-4-ylurea?
The InChIKey is CBYUOCRHQUTHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-10-3-2-4-12(9-10)16-13(17)15-11-5-7-14-8-6-11/h2-9H,1H3,(H2,14,15,16,17).
What are the key properties of 1-(3-methylphenyl)-3-pyridin-4-ylurea?
1-(3-methylphenyl)-3-pyridin-4-ylurea has a molecular weight of 227.27 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-pyridin-4-ylurea is sourced from PubChem (CID 6469540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).