2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one

C25H23FN4O2 — CID 123847379

IUPAC2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(C3=CCC(N)CC3)n(C)c(=O)c2-c2ccc(CO)cc2)cc1F
InChIInChI=1S/C25H23FN4O2/c1-28-21-12-9-18(13-20(21)26)23-22(16-5-3-15(14-31)4-6-16)25(32)30(2)24(29-23)17-7-10-19(27)11-8-17/h3-7,9,12-13,19,31H,8,10-11,14,27H2,2H3
InChIKeyKUJCMUBLGDNKQZ-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.19
Rot. Bonds4

About 2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one

2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one (PubChem CID 123847379) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
PubChem CID123847379
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(C3=CCC(N)CC3)n(C)c(=O)c2-c2ccc(CO)cc2)cc1F
InChIInChI=1S/C25H23FN4O2/c1-28-21-12-9-18(13-20(21)26)23-22(16-5-3-15(14-31)4-6-16)25(32)30(2)24(29-23)17-7-10-19(27)11-8-17/h3-7,9,12-13,19,31H,8,10-11,14,27H2,2H3
InChIKeyKUJCMUBLGDNKQZ-UHFFFAOYSA-N
XLogP4.19
TPSA85.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one with MolForge

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Related Compounds

US10023543, Example 99
CID 123431431
US10023543, Example 100
CID 123478559
US10023543, Example 107
CID 123991283
4-[2-(4-Aminocyclohexyl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489760
4-[2-(4-Aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489762
4-[2-(4-Aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489769
4-[2-(Azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118491612
2-(Azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123181528
2-(Azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123199880
6-(3-Fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one
CID 123267045
6-(3-Fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one
CID 123379093
2-(4-Aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123458029

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one (CID 123847379) is 2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(C3=CCC(N)CC3)n(C)c(=O)c2-c2ccc(CO)cc2)cc1F.
What is the InChIKey of 2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
The InChIKey is KUJCMUBLGDNKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-28-21-12-9-18(13-20(21)26)23-22(16-5-3-15(14-31)4-6-16)25(32)30(2)24(29-23)17-7-10-19(27)11-8-17/h3-7,9,12-13,19,31H,8,10-11,14,27H2,2H3.
What are the key properties of 2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one has a molecular weight of 430.48 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 123847379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).