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

C22H22ClFN4O3 — CID 86696683

IUPAC1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2nc(NC3CCOCC3)ncc2F)ccn1C(CO)c1cccc(Cl)c1
InChIInChI=1S/C22H22ClFN4O3/c23-16-3-1-2-14(10-16)19(13-29)28-7-4-15(11-20(28)30)21-18(24)12-25-22(27-21)26-17-5-8-31-9-6-17/h1-4,7,10-12,17,19,29H,5-6,8-9,13H2,(H,25,26,27)
InChIKeyUCJFOVDWUIASFS-UHFFFAOYSA-N
MW444.89 g/mol
LogP3.27
Rot. Bonds6

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

1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 86696683) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
PubChem CID86696683
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2nc(NC3CCOCC3)ncc2F)ccn1C(CO)c1cccc(Cl)c1
InChIInChI=1S/C22H22ClFN4O3/c23-16-3-1-2-14(10-16)19(13-29)28-7-4-15(11-20(28)30)21-18(24)12-25-22(27-21)26-17-5-8-31-9-6-17/h1-4,7,10-12,17,19,29H,5-6,8-9,13H2,(H,25,26,27)
InChIKeyUCJFOVDWUIASFS-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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (CID 86696683) is 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is O=c1cc(-c2nc(NC3CCOCC3)ncc2F)ccn1C(CO)c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is UCJFOVDWUIASFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c23-16-3-1-2-14(10-16)19(13-29)28-7-4-15(11-20(28)30)21-18(24)12-25-22(27-21)26-17-5-8-31-9-6-17/h1-4,7,10-12,17,19,29H,5-6,8-9,13H2,(H,25,26,27).
What are the key properties of 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-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-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 86696683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).