2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H19F3N4O — CID 135920174

IUPAC2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccc(C(F)(F)F)cc2)CC3)cc1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)15-5-1-13(2-6-15)11-28-10-9-18-17(12-28)20(29)27-19(26-18)14-3-7-16(25)8-4-14/h1-8H,9-12,25H2,(H,26,27,29)
InChIKeyCHDZDEFOHRAKAJ-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.60
Rot. Bonds3

About 2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135920174) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135920174
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccc(C(F)(F)F)cc2)CC3)cc1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)15-5-1-13(2-6-15)11-28-10-9-18-17(12-28)20(29)27-19(26-18)14-3-7-16(25)8-4-14/h1-8H,9-12,25H2,(H,26,27,29)
InChIKeyCHDZDEFOHRAKAJ-UHFFFAOYSA-N
XLogP3.60
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135920174) is 2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccc(C(F)(F)F)cc2)CC3)cc1.
What is the InChIKey of 2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CHDZDEFOHRAKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)15-5-1-13(2-6-15)11-28-10-9-18-17(12-28)20(29)27-19(26-18)14-3-7-16(25)8-4-14/h1-8H,9-12,25H2,(H,26,27,29).
What are the key properties of 2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 400.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135920174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).