1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea

C15H16N5O+ — CID 4536044

IUPAC1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea
SMILESCc1cc(C)c(C#N)c(NNC(=O)Nc2ccccc2)[nH+]1
InChIInChI=1S/C15H15N5O/c1-10-8-11(2)17-14(13(10)9-16)19-20-15(21)18-12-6-4-3-5-7-12/h3-8H,1-2H3,(H,17,19)(H2,18,20,21)/p+1
InChIKeyWLDMLCMXUYEEEL-UHFFFAOYSA-O
MW282.33 g/mol
LogP2.14
Rot. Bonds3

About 1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea

1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea (PubChem CID 4536044) has the molecular formula C15H16N5O+ and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea.

Molecular Properties

Compound Name1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea
PubChem CID4536044
Molecular FormulaC15H16N5O+
Molecular Weight282.33 g/mol
Exact Mass282.13
IUPAC Name1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea
SMILESCc1cc(C)c(C#N)c(NNC(=O)Nc2ccccc2)[nH+]1
InChIInChI=1S/C15H15N5O/c1-10-8-11(2)17-14(13(10)9-16)19-20-15(21)18-12-6-4-3-5-7-12/h3-8H,1-2H3,(H,17,19)(H2,18,20,21)/p+1
InChIKeyWLDMLCMXUYEEEL-UHFFFAOYSA-O
XLogP2.14
TPSA91.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea?
The IUPAC name of 1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea (CID 4536044) is 1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea.
What is the SMILES notation for 1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea?
The canonical SMILES for 1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea is Cc1cc(C)c(C#N)c(NNC(=O)Nc2ccccc2)[nH+]1.
What is the InChIKey of 1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea?
The InChIKey is WLDMLCMXUYEEEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N5O/c1-10-8-11(2)17-14(13(10)9-16)19-20-15(21)18-12-6-4-3-5-7-12/h3-8H,1-2H3,(H,17,19)(H2,18,20,21)/p+1.
What are the key properties of 1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea?
1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea has a molecular weight of 282.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)amino]-3-phenylurea is sourced from PubChem (CID 4536044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).