1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one

C24H26ClFN4O3 — CID 123815138

IUPAC1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCC1(C)CC(Nc2nccc(-c3ccn(C(CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)CCO1
InChIInChI=1S/C24H26ClFN4O3/c1-24(2)13-17(7-10-33-24)28-23-27-8-5-20(29-23)15-6-9-30(22(32)12-15)21(14-31)16-3-4-18(25)19(26)11-16/h3-6,8-9,11-12,17,21,31H,7,10,13-14H2,1-2H3,(H,27,28,29)
InChIKeyGVZFSDMHWOPIIR-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.05
Rot. Bonds6

About 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one

1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 123815138) has the molecular formula C24H26ClFN4O3 and a molecular weight of 472.95 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID123815138
Molecular FormulaC24H26ClFN4O3
Molecular Weight472.95 g/mol
Exact Mass472.17
IUPAC Name1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCC1(C)CC(Nc2nccc(-c3ccn(C(CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)CCO1
InChIInChI=1S/C24H26ClFN4O3/c1-24(2)13-17(7-10-33-24)28-23-27-8-5-20(29-23)15-6-9-30(22(32)12-15)21(14-31)16-3-4-18(25)19(26)11-16/h3-6,8-9,11-12,17,21,31H,7,10,13-14H2,1-2H3,(H,27,28,29)
InChIKeyGVZFSDMHWOPIIR-UHFFFAOYSA-N
XLogP4.05
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 60198532
1-[(1s)-1-(4-Chloro-3-Fluorophenyl)-2-Hydroxyethyl]-4-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]pyridin-2(1h)-One
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1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
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(S)-1-(1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((2-methylpyridin-4-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one
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1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxetan-3-ylamino)pyrimidin-4-yl]pyridin-2-one
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3-[2-Hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile
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1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160623
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160675
1-[1-(3,5-Dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
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CID 78160981

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one (CID 123815138) is 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one is CC1(C)CC(Nc2nccc(-c3ccn(C(CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)CCO1.
What is the InChIKey of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is GVZFSDMHWOPIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O3/c1-24(2)13-17(7-10-33-24)28-23-27-8-5-20(29-23)15-6-9-30(22(32)12-15)21(14-31)16-3-4-18(25)19(26)11-16/h3-6,8-9,11-12,17,21,31H,7,10,13-14H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 472.95 g/mol, XLogP of 4.05, 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]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 123815138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).