2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile

C15H13FN4O — CID 137155289

IUPAC2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile
SMILESN#Cc1ccc(N2CCc3c(nc[nH]c3=O)C2)cc1CF
InChIInChI=1S/C15H13FN4O/c16-6-11-5-12(2-1-10(11)7-17)20-4-3-13-14(8-20)18-9-19-15(13)21/h1-2,5,9H,3-4,6,8H2,(H,18,19,21)
InChIKeyOODGPPCGUKYQIW-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.67
Rot. Bonds2

About 2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile

2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile (PubChem CID 137155289) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile.

Molecular Properties

Compound Name2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile
PubChem CID137155289
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile
SMILESN#Cc1ccc(N2CCc3c(nc[nH]c3=O)C2)cc1CF
InChIInChI=1S/C15H13FN4O/c16-6-11-5-12(2-1-10(11)7-17)20-4-3-13-14(8-20)18-9-19-15(13)21/h1-2,5,9H,3-4,6,8H2,(H,18,19,21)
InChIKeyOODGPPCGUKYQIW-UHFFFAOYSA-N
XLogP1.67
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile?
The IUPAC name of 2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile (CID 137155289) is 2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile.
What is the SMILES notation for 2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile?
The canonical SMILES for 2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile is N#Cc1ccc(N2CCc3c(nc[nH]c3=O)C2)cc1CF.
What is the InChIKey of 2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile?
The InChIKey is OODGPPCGUKYQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O/c16-6-11-5-12(2-1-10(11)7-17)20-4-3-13-14(8-20)18-9-19-15(13)21/h1-2,5,9H,3-4,6,8H2,(H,18,19,21).
What are the key properties of 2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile?
2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile has a molecular weight of 284.29 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)benzonitrile is sourced from PubChem (CID 137155289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).