2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one

C25H24FN3O3 — CID 159575173

IUPAC2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(OCC3CCCC3)n(C)c(=O)c2-c2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C25H24FN3O3/c1-27-19-11-8-17(9-12-19)23-22(18-10-13-21(31-3)20(26)14-18)24(30)29(2)25(28-23)32-15-16-6-4-5-7-16/h8-14,16H,4-7,15H2,2-3H3
InChIKeyLLOLOTFUJYBQGV-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.38
Rot. Bonds6

About 2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one

2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one (PubChem CID 159575173) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one
PubChem CID159575173
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(OCC3CCCC3)n(C)c(=O)c2-c2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C25H24FN3O3/c1-27-19-11-8-17(9-12-19)23-22(18-10-13-21(31-3)20(26)14-18)24(30)29(2)25(28-23)32-15-16-6-4-5-7-16/h8-14,16H,4-7,15H2,2-3H3
InChIKeyLLOLOTFUJYBQGV-UHFFFAOYSA-N
XLogP5.38
TPSA57.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one
CID 123319461
5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one
CID 140744661
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one
CID 153041521
4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 123276951
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one
CID 123693096
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
CID 118490179
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[(1-methylazepan-2-yl)methoxy]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489741
[4-[5-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-6-methylphenyl]methanol
CID 140744706
4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 155401863
2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489743
5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile
CID 118489787
2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 148545837

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one (CID 159575173) is 2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(OCC3CCCC3)n(C)c(=O)c2-c2ccc(OC)c(F)c2)cc1.
What is the InChIKey of 2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one?
The InChIKey is LLOLOTFUJYBQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-27-19-11-8-17(9-12-19)23-22(18-10-13-21(31-3)20(26)14-18)24(30)29(2)25(28-23)32-15-16-6-4-5-7-16/h8-14,16H,4-7,15H2,2-3H3.
What are the key properties of 2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one?
2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one has a molecular weight of 433.48 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 159575173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).