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

C22H21ClF2N4O3 — CID 78160678

IUPAC1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(NC3CCOCC3)n2)c(F)cn1C(CO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H21ClF2N4O3/c23-16-2-1-13(9-17(16)24)20(12-30)29-11-18(25)15(10-21(29)31)19-3-6-26-22(28-19)27-14-4-7-32-8-5-14/h1-3,6,9-11,14,20,30H,4-5,7-8,12H2,(H,26,27,28)
InChIKeyFDLYAVNIMZVGOU-UHFFFAOYSA-N
MW462.88 g/mol
LogP3.41
Rot. Bonds6

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

1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 78160678) has the molecular formula C22H21ClF2N4O3 and a molecular weight of 462.88 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
PubChem CID78160678
Molecular FormulaC22H21ClF2N4O3
Molecular Weight462.88 g/mol
Exact Mass462.13
IUPAC Name1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(NC3CCOCC3)n2)c(F)cn1C(CO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H21ClF2N4O3/c23-16-2-1-13(9-17(16)24)20(12-30)29-11-18(25)15(10-21(29)31)19-3-6-26-22(28-19)27-14-4-7-32-8-5-14/h1-3,6,9-11,14,20,30H,4-5,7-8,12H2,(H,26,27,28)
InChIKeyFDLYAVNIMZVGOU-UHFFFAOYSA-N
XLogP3.41
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (CID 78160678) is 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is O=c1cc(-c2ccnc(NC3CCOCC3)n2)c(F)cn1C(CO)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is FDLYAVNIMZVGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3/c23-16-2-1-13(9-17(16)24)20(12-30)29-11-18(25)15(10-21(29)31)19-3-6-26-22(28-19)27-14-4-7-32-8-5-14/h1-3,6,9-11,14,20,30H,4-5,7-8,12H2,(H,26,27,28).
What are the key properties of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 462.88 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 78160678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).