3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one

C22H23FN4O — CID 172591757

IUPAC3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one
SMILESCC1CCC(Nc2ncc(F)c(-c3cccc(-c4ccc[nH]c4=O)c3)n2)CC1
InChIInChI=1S/C22H23FN4O/c1-14-7-9-17(10-8-14)26-22-25-13-19(23)20(27-22)16-5-2-4-15(12-16)18-6-3-11-24-21(18)28/h2-6,11-14,17H,7-10H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyUPYHDWOWJXIVKI-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.63
Rot. Bonds4

About 3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one

3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one (PubChem CID 172591757) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one
PubChem CID172591757
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one
SMILESCC1CCC(Nc2ncc(F)c(-c3cccc(-c4ccc[nH]c4=O)c3)n2)CC1
InChIInChI=1S/C22H23FN4O/c1-14-7-9-17(10-8-14)26-22-25-13-19(23)20(27-22)16-5-2-4-15(12-16)18-6-3-11-24-21(18)28/h2-6,11-14,17H,7-10H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyUPYHDWOWJXIVKI-UHFFFAOYSA-N
XLogP4.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one?
The IUPAC name of 3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one (CID 172591757) is 3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one is CC1CCC(Nc2ncc(F)c(-c3cccc(-c4ccc[nH]c4=O)c3)n2)CC1.
What is the InChIKey of 3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one?
The InChIKey is UPYHDWOWJXIVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-14-7-9-17(10-8-14)26-22-25-13-19(23)20(27-22)16-5-2-4-15(12-16)18-6-3-11-24-21(18)28/h2-6,11-14,17H,7-10H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of 3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one?
3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one has a molecular weight of 378.45 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 172591757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).