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

C26H27FN4O2 — CID 118491621

IUPAC4-[2-(azepan-4-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(C3CCCNCC3)n(C)c2=O)cc1
InChIInChI=1S/C26H27FN4O2/c1-31-25(19-4-3-12-29-13-11-19)30-24(20-9-10-21(15-28)22(27)14-20)23(26(31)32)18-7-5-17(6-8-18)16-33-2/h5-10,14,19,29H,3-4,11-13,16H2,1-2H3
InChIKeyKBBJYLGUZURNCG-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.13
Rot. Bonds5

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

4-[2-(azepan-4-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118491621) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[2-(azepan-4-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(azepan-4-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118491621
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name4-[2-(azepan-4-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(C3CCCNCC3)n(C)c2=O)cc1
InChIInChI=1S/C26H27FN4O2/c1-31-25(19-4-3-12-29-13-11-19)30-24(20-9-10-21(15-28)22(27)14-20)23(26(31)32)18-7-5-17(6-8-18)16-33-2/h5-10,14,19,29H,3-4,11-13,16H2,1-2H3
InChIKeyKBBJYLGUZURNCG-UHFFFAOYSA-N
XLogP4.13
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-4-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(azepan-4-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118491621) is 4-[2-(azepan-4-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(azepan-4-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(azepan-4-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is COCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(C3CCCNCC3)n(C)c2=O)cc1.
What is the InChIKey of 4-[2-(azepan-4-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is KBBJYLGUZURNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-31-25(19-4-3-12-29-13-11-19)30-24(20-9-10-21(15-28)22(27)14-20)23(26(31)32)18-7-5-17(6-8-18)16-33-2/h5-10,14,19,29H,3-4,11-13,16H2,1-2H3.
What are the key properties of 4-[2-(azepan-4-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(azepan-4-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 446.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-4-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118491621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).