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

C25H25FN4O2 — CID 118491612

IUPAC4-[2-(azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(C2CCCNCC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(CO)cc2)c1=O
InChIInChI=1S/C25H25FN4O2/c1-30-24(18-3-2-11-28-12-10-18)29-23(19-8-9-20(14-27)21(26)13-19)22(25(30)32)17-6-4-16(15-31)5-7-17/h4-9,13,18,28,31H,2-3,10-12,15H2,1H3
InChIKeyIEMDBHOFJFGOIQ-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.47
Rot. Bonds4

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

4-[2-(azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118491612) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[2-(azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118491612
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name4-[2-(azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(C2CCCNCC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(CO)cc2)c1=O
InChIInChI=1S/C25H25FN4O2/c1-30-24(18-3-2-11-28-12-10-18)29-23(19-8-9-20(14-27)21(26)13-19)22(25(30)32)17-6-4-16(15-31)5-7-17/h4-9,13,18,28,31H,2-3,10-12,15H2,1H3
InChIKeyIEMDBHOFJFGOIQ-UHFFFAOYSA-N
XLogP3.47
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118491612) is 4-[2-(azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is Cn1c(C2CCCNCC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(CO)cc2)c1=O.
What is the InChIKey of 4-[2-(azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is IEMDBHOFJFGOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-30-24(18-3-2-11-28-12-10-18)29-23(19-8-9-20(14-27)21(26)13-19)22(25(30)32)17-6-4-16(15-31)5-7-17/h4-9,13,18,28,31H,2-3,10-12,15H2,1H3.
What are the key properties of 4-[2-(azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 432.50 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118491612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).