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

C15H11F3N4O — CID 136949221

IUPAC4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3c(nc[nH]c3=O)C2)cc1C(F)(F)F
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)12-5-10(2-1-9(12)6-19)22-4-3-11-13(7-22)20-8-21-14(11)23/h1-2,5,8H,3-4,7H2,(H,20,21,23)
InChIKeyPWXDAHKAFZTWBG-UHFFFAOYSA-N
MW320.27 g/mol
LogP2.22
Rot. Bonds1

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

4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 136949221) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID136949221
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3c(nc[nH]c3=O)C2)cc1C(F)(F)F
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)12-5-10(2-1-9(12)6-19)22-4-3-11-13(7-22)20-8-21-14(11)23/h1-2,5,8H,3-4,7H2,(H,20,21,23)
InChIKeyPWXDAHKAFZTWBG-UHFFFAOYSA-N
XLogP2.22
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile (CID 136949221) is 4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCc3c(nc[nH]c3=O)C2)cc1C(F)(F)F.
What is the InChIKey of 4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is PWXDAHKAFZTWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c16-15(17,18)12-5-10(2-1-9(12)6-19)22-4-3-11-13(7-22)20-8-21-14(11)23/h1-2,5,8H,3-4,7H2,(H,20,21,23).
What are the key properties of 4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile?
4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 320.27 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 136949221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).