1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea

C14H12N4O — CID 5309368

IUPAC1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(C#N)c2)n1
InChIInChI=1S/C14H12N4O/c1-10-4-2-7-13(16-10)18-14(19)17-12-6-3-5-11(8-12)9-15/h2-8H,1H3,(H2,16,17,18,19)
InChIKeyOVSGTSXIFBUYTD-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.91
Rot. Bonds2

About 1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea

1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea (PubChem CID 5309368) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea
PubChem CID5309368
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(C#N)c2)n1
InChIInChI=1S/C14H12N4O/c1-10-4-2-7-13(16-10)18-14(19)17-12-6-3-5-11(8-12)9-15/h2-8H,1H3,(H2,16,17,18,19)
InChIKeyOVSGTSXIFBUYTD-UHFFFAOYSA-N
XLogP2.91
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea?
The IUPAC name of 1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea (CID 5309368) is 1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea is Cc1cccc(NC(=O)Nc2cccc(C#N)c2)n1.
What is the InChIKey of 1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea?
The InChIKey is OVSGTSXIFBUYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-10-4-2-7-13(16-10)18-14(19)17-12-6-3-5-11(8-12)9-15/h2-8H,1H3,(H2,16,17,18,19).
What are the key properties of 1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea?
1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea has a molecular weight of 252.28 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-(6-methyl-2-pyridinyl)urea is sourced from PubChem (CID 5309368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).