2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one

C27H29FN4O2 — CID 148545837

IUPAC2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(CCC3CCCNCC3)n(C)c(=O)c2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C27H29FN4O2/c1-29-23-12-9-20(17-22(23)28)26-25(19-7-10-21(34-3)11-8-19)27(33)32(2)24(31-26)13-6-18-5-4-15-30-16-14-18/h7-12,17-18,30H,4-6,13-16H2,2-3H3
InChIKeyMTBMXKKNQXPDSC-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.14
Rot. Bonds6

About 2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one

2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one (PubChem CID 148545837) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
PubChem CID148545837
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(CCC3CCCNCC3)n(C)c(=O)c2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C27H29FN4O2/c1-29-23-12-9-20(17-22(23)28)26-25(19-7-10-21(34-3)11-8-19)27(33)32(2)24(31-26)13-6-18-5-4-15-30-16-14-18/h7-12,17-18,30H,4-6,13-16H2,2-3H3
InChIKeyMTBMXKKNQXPDSC-UHFFFAOYSA-N
XLogP5.14
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
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-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one
CID 153041521
2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 153420479
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile
CID 118491603
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one
CID 123319461
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one
CID 123693096
2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123458029
2-(4-aminopiperidin-1-yl)-3-ethyl-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]pyrimidin-4-one
CID 123509744
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one
CID 123149956
2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one
CID 159575173
6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 123518289
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118490209
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[(1-methylazepan-2-yl)methoxy]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489741

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one (CID 148545837) is 2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(CCC3CCCNCC3)n(C)c(=O)c2-c2ccc(OC)cc2)cc1F.
What is the InChIKey of 2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
The InChIKey is MTBMXKKNQXPDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-29-23-12-9-20(17-22(23)28)26-25(19-7-10-21(34-3)11-8-19)27(33)32(2)24(31-26)13-6-18-5-4-15-30-16-14-18/h7-12,17-18,30H,4-6,13-16H2,2-3H3.
What are the key properties of 2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one has a molecular weight of 460.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 148545837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).