1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

C22H22ClFN4O3 — CID 78160984

IUPAC1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(F)cc(Cl)c1
InChIInChI=1S/C22H22ClFN4O3/c23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18/h1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27)
InChIKeyDZKFJBACCWTQSQ-UHFFFAOYSA-N
MW444.89 g/mol
LogP3.27
Rot. Bonds6

About 1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 78160984) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is 1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
PubChem CID78160984
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(F)cc(Cl)c1
InChIInChI=1S/C22H22ClFN4O3/c23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18/h1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27)
InChIKeyDZKFJBACCWTQSQ-UHFFFAOYSA-N
XLogP3.27
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727469
1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160677
1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 86696683
1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160678
1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 158548426
1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-(pyrrolidin-3-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 130233806
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727814
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 91864560
4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one
CID 134491084
4-[3-[1-(4-chlorophenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216980
4-[3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216277
4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216781

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (CID 78160984) is 1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(F)cc(Cl)c1.
What is the InChIKey of 1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is DZKFJBACCWTQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18/h1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27).
What are the key properties of 1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 444.89 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 78160984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).