2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one

C26H27FN4O2 — CID 123458029

IUPAC2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(C3CCC(N)CC3)n(C)c(=O)c2-c2ccc(COC)cc2)cc1F
InChIInChI=1S/C26H27FN4O2/c1-29-22-13-10-19(14-21(22)27)24-23(17-6-4-16(5-7-17)15-33-3)26(32)31(2)25(30-24)18-8-11-20(28)12-9-18/h4-7,10,13-14,18,20H,8-9,11-12,15,28H2,2-3H3
InChIKeyGJFAKIZVJJYWQV-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.94
Rot. Bonds5

About 2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one

2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one (PubChem CID 123458029) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
PubChem CID123458029
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(C3CCC(N)CC3)n(C)c(=O)c2-c2ccc(COC)cc2)cc1F
InChIInChI=1S/C26H27FN4O2/c1-29-22-13-10-19(14-21(22)27)24-23(17-6-4-16(5-7-17)15-33-3)26(32)31(2)25(30-24)18-8-11-20(28)12-9-18/h4-7,10,13-14,18,20H,8-9,11-12,15,28H2,2-3H3
InChIKeyGJFAKIZVJJYWQV-UHFFFAOYSA-N
XLogP4.94
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.94
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one (CID 123458029) is 2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(C3CCC(N)CC3)n(C)c(=O)c2-c2ccc(COC)cc2)cc1F.
What is the InChIKey of 2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one?
The InChIKey is GJFAKIZVJJYWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-29-22-13-10-19(14-21(22)27)24-23(17-6-4-16(5-7-17)15-33-3)26(32)31(2)25(30-24)18-8-11-20(28)12-9-18/h4-7,10,13-14,18,20H,8-9,11-12,15,28H2,2-3H3.
What are the key properties of 2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one?
2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one has a molecular weight of 446.53 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 123458029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).