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

C23H25FN4O4 — CID 71728297

IUPAC1-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESCOc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1F
InChIInChI=1S/C23H25FN4O4/c1-31-20-4-2-3-17(22(20)24)19(14-29)28-10-6-15(13-21(28)30)18-5-9-25-23(27-18)26-16-7-11-32-12-8-16/h2-6,9-10,13,16,19,29H,7-8,11-12,14H2,1H3,(H,25,26,27)
InChIKeyOXMHWZLZRBUYIU-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.63
Rot. Bonds7

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

1-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 71728297) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
PubChem CID71728297
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC Name1-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESCOc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1F
InChIInChI=1S/C23H25FN4O4/c1-31-20-4-2-3-17(22(20)24)19(14-29)28-10-6-15(13-21(28)30)18-5-9-25-23(27-18)26-16-7-11-32-12-8-16/h2-6,9-10,13,16,19,29H,7-8,11-12,14H2,1H3,(H,25,26,27)
InChIKeyOXMHWZLZRBUYIU-UHFFFAOYSA-N
XLogP2.63
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (CID 71728297) is 1-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is COc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1F.
What is the InChIKey of 1-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is OXMHWZLZRBUYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-31-20-4-2-3-17(22(20)24)19(14-29)28-10-6-15(13-21(28)30)18-5-9-25-23(27-18)26-16-7-11-32-12-8-16/h2-6,9-10,13,16,19,29H,7-8,11-12,14H2,1H3,(H,25,26,27).
What are the key properties of 1-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
1-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 440.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 71728297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).