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

C21H19F3N4O2 — CID 135920154

IUPAC2-(4-aminophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccc(OC(F)(F)F)cc2)CC3)cc1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)30-16-7-1-13(2-8-16)11-28-10-9-18-17(12-28)20(29)27-19(26-18)14-3-5-15(25)6-4-14/h1-8H,9-12,25H2,(H,26,27,29)
InChIKeyAINBPOHBNDYXDD-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.48
Rot. Bonds4

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

2-(4-aminophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135920154) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135920154
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2-(4-aminophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccc(OC(F)(F)F)cc2)CC3)cc1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)30-16-7-1-13(2-8-16)11-28-10-9-18-17(12-28)20(29)27-19(26-18)14-3-5-15(25)6-4-14/h1-8H,9-12,25H2,(H,26,27,29)
InChIKeyAINBPOHBNDYXDD-UHFFFAOYSA-N
XLogP3.48
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920157
2-(4-aminophenyl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919994
2-(4-aminophenyl)-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945433
6-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919816
2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918718
2-(4-chlorophenyl)-6-[[4-(difluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919539
2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946673
2-(4-aminophenyl)-6-[(2-chlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917641
2-(4-aminophenyl)-6-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945893
2-methylsulfanyl-6-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945498
2-(4-aminophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946073
2-(4-aminophenyl)-6-[(5-methylfuran-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860968

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-aminophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135920154) is 2-(4-aminophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-aminophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-aminophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccc(OC(F)(F)F)cc2)CC3)cc1.
What is the InChIKey of 2-(4-aminophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AINBPOHBNDYXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)30-16-7-1-13(2-8-16)11-28-10-9-18-17(12-28)20(29)27-19(26-18)14-3-5-15(25)6-4-14/h1-8H,9-12,25H2,(H,26,27,29).
What are the key properties of 2-(4-aminophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(4-aminophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 416.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135920154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).