4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C25H23FN4O2 — CID 118489762

IUPAC4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(C2=CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(CO)cc2)c1=O
InChIInChI=1S/C25H23FN4O2/c1-30-24(17-8-10-20(28)11-9-17)29-23(18-6-7-19(13-27)21(26)12-18)22(25(30)32)16-4-2-15(14-31)3-5-16/h2-8,12,20,31H,9-11,14,28H2,1H3
InChIKeyYGKQURGOCRTMEA-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.51
Rot. Bonds4

About 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118489762) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118489762
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(C2=CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(CO)cc2)c1=O
InChIInChI=1S/C25H23FN4O2/c1-30-24(17-8-10-20(28)11-9-17)29-23(18-6-7-19(13-27)21(26)12-18)22(25(30)32)16-4-2-15(14-31)3-5-16/h2-8,12,20,31H,9-11,14,28H2,1H3
InChIKeyYGKQURGOCRTMEA-UHFFFAOYSA-N
XLogP3.51
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

US10023543, Example 39
CID 118483127
US9771329, Example 107
CID 118483146
US9771329, Example 99
CID 118483147
US9573930, Example 100
CID 118483226
US10023543, Example 43
CID 118483225
4-[2-(4-Aminocyclohexyl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489760
4-[2-(4-Aminocyclohexyl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489768
4-[2-(4-Aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489769
2-Fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
CID 118490247
4-[2-[4-(Dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118490260
4-[2-[4-(Dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118490314
2-Fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
CID 118490333

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118489762) is 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is Cn1c(C2=CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(CO)cc2)c1=O.
What is the InChIKey of 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is YGKQURGOCRTMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-30-24(17-8-10-20(28)11-9-17)29-23(18-6-7-19(13-27)21(26)12-18)22(25(30)32)16-4-2-15(14-31)3-5-16/h2-8,12,20,31H,9-11,14,28H2,1H3.
What are the key properties of 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 430.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118489762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).