1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea

C17H20FN3O2 — CID 18552330

IUPAC1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
SMILESCc1cc(C)c(CNC(=O)NCc2ccc(F)c(C)c2)c(=O)[nH]1
InChIInChI=1S/C17H20FN3O2/c1-10-6-12(3)21-16(22)14(10)9-20-17(23)19-8-13-4-5-15(18)11(2)7-13/h4-7H,8-9H2,1-3H3,(H,21,22)(H2,19,20,23)
InChIKeyIJPRQTNAJBHABR-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.44
Rot. Bonds4

About 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea

1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea (PubChem CID 18552330) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
PubChem CID18552330
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
SMILESCc1cc(C)c(CNC(=O)NCc2ccc(F)c(C)c2)c(=O)[nH]1
InChIInChI=1S/C17H20FN3O2/c1-10-6-12(3)21-16(22)14(10)9-20-17(23)19-8-13-4-5-15(18)11(2)7-13/h4-7H,8-9H2,1-3H3,(H,21,22)(H2,19,20,23)
InChIKeyIJPRQTNAJBHABR-UHFFFAOYSA-N
XLogP2.44
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea?
The IUPAC name of 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea (CID 18552330) is 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea?
The canonical SMILES for 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea is Cc1cc(C)c(CNC(=O)NCc2ccc(F)c(C)c2)c(=O)[nH]1.
What is the InChIKey of 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea?
The InChIKey is IJPRQTNAJBHABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-10-6-12(3)21-16(22)14(10)9-20-17(23)19-8-13-4-5-15(18)11(2)7-13/h4-7H,8-9H2,1-3H3,(H,21,22)(H2,19,20,23).
What are the key properties of 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea?
1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea has a molecular weight of 317.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea is sourced from PubChem (CID 18552330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).