1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

C22H22F2N4O3 — CID 78160677

IUPAC1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(F)c1F
InChIInChI=1S/C22H22F2N4O3/c23-17-3-1-2-16(21(17)24)19(13-29)28-9-5-14(12-20(28)30)18-4-8-25-22(27-18)26-15-6-10-31-11-7-15/h1-5,8-9,12,15,19,29H,6-7,10-11,13H2,(H,25,26,27)
InChIKeyATKFIEYHNJPUTA-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.76
Rot. Bonds6

About 1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 78160677) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
PubChem CID78160677
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(F)c1F
InChIInChI=1S/C22H22F2N4O3/c23-17-3-1-2-16(21(17)24)19(13-29)28-9-5-14(12-20(28)30)18-4-8-25-22(27-18)26-15-6-10-31-11-7-15/h1-5,8-9,12,15,19,29H,6-7,10-11,13H2,(H,25,26,27)
InChIKeyATKFIEYHNJPUTA-UHFFFAOYSA-N
XLogP2.76
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160984
1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727469
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
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
(3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol
CID 134217086
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727814
4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216781
N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 137478464

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (CID 78160677) is 1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(F)c1F.
What is the InChIKey of 1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is ATKFIEYHNJPUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c23-17-3-1-2-16(21(17)24)19(13-29)28-9-5-14(12-20(28)30)18-4-8-25-22(27-18)26-15-6-10-31-11-7-15/h1-5,8-9,12,15,19,29H,6-7,10-11,13H2,(H,25,26,27).
What are the key properties of 1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 428.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 78160677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).