6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one

C26H27FN4O2 — CID 123432386

IUPAC6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(C3CCCN(C)CC3)n(C)c(=O)c2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C26H27FN4O2/c1-28-22-12-9-19(16-21(22)27)24-23(17-7-10-20(33-4)11-8-17)26(32)31(3)25(29-24)18-6-5-14-30(2)15-13-18/h7-12,16,18H,5-6,13-15H2,2-4H3
InChIKeyGSPLSGNGWSHOBR-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.01
Rot. Bonds4

About 6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one

6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one (PubChem CID 123432386) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one
PubChem CID123432386
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(C3CCCN(C)CC3)n(C)c(=O)c2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C26H27FN4O2/c1-28-22-12-9-19(16-21(22)27)24-23(17-7-10-20(33-4)11-8-17)26(32)31(3)25(29-24)18-6-5-14-30(2)15-13-18/h7-12,16,18H,5-6,13-15H2,2-4H3
InChIKeyGSPLSGNGWSHOBR-UHFFFAOYSA-N
XLogP5.01
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.01
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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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one (CID 123432386) is 6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(C3CCCN(C)CC3)n(C)c(=O)c2-c2ccc(OC)cc2)cc1F.
What is the InChIKey of 6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one?
The InChIKey is GSPLSGNGWSHOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-28-22-12-9-19(16-21(22)27)24-23(17-7-10-20(33-4)11-8-17)26(32)31(3)25(29-24)18-6-5-14-30(2)15-13-18/h7-12,16,18H,5-6,13-15H2,2-4H3.
What are the key properties of 6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one?
6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one has a molecular weight of 446.53 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 123432386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).