2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile

C16H14FN3O — CID 84590461

IUPAC2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Cn1cnc(C2CCC2)cc1=O
InChIInChI=1S/C16H14FN3O/c17-14-5-4-12(13(6-14)8-18)9-20-10-19-15(7-16(20)21)11-2-1-3-11/h4-7,10-11H,1-3,9H2
InChIKeyXRLXYZQGKAZNTC-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.57
Rot. Bonds3

About 2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile

2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile (PubChem CID 84590461) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile
PubChem CID84590461
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Cn1cnc(C2CCC2)cc1=O
InChIInChI=1S/C16H14FN3O/c17-14-5-4-12(13(6-14)8-18)9-20-10-19-15(7-16(20)21)11-2-1-3-11/h4-7,10-11H,1-3,9H2
InChIKeyXRLXYZQGKAZNTC-UHFFFAOYSA-N
XLogP2.57
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile (CID 84590461) is 2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1Cn1cnc(C2CCC2)cc1=O.
What is the InChIKey of 2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile?
The InChIKey is XRLXYZQGKAZNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c17-14-5-4-12(13(6-14)8-18)9-20-10-19-15(7-16(20)21)11-2-1-3-11/h4-7,10-11H,1-3,9H2.
What are the key properties of 2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile?
2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile has a molecular weight of 283.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclobutyl-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 84590461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).