2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C25H25F3N4O2 — CID 162585263

IUPAC2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESC=C(OC(C)C(F)(F)F)N1CCc2c(nc(N)n(C(c3ccccc3)c3ccccc3)c2=O)C1
InChIInChI=1S/C25H25F3N4O2/c1-16(25(26,27)28)34-17(2)31-14-13-20-21(15-31)30-24(29)32(23(20)33)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16,22H,2,13-15H2,1H3,(H2,29,30)
InChIKeyIDAXGZZMAMNMOJ-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.26
Rot. Bonds6

About 2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 162585263) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID162585263
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESC=C(OC(C)C(F)(F)F)N1CCc2c(nc(N)n(C(c3ccccc3)c3ccccc3)c2=O)C1
InChIInChI=1S/C25H25F3N4O2/c1-16(25(26,27)28)34-17(2)31-14-13-20-21(15-31)30-24(29)32(23(20)33)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16,22H,2,13-15H2,1H3,(H2,29,30)
InChIKeyIDAXGZZMAMNMOJ-UHFFFAOYSA-N
XLogP4.26
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415386
2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415410
[4-(2,2,2-trifluoroethyl)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415285
[4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25094632
methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59314689
1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415226
2-amino-3-[(4-fluorophenyl)-phenylmethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 71057161
2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25097743
tert-butyl 3-benzhydryl-2-ethyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25098296
(4-nitrophenyl)methyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415206
tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415240
2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415006

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 162585263) is 2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is C=C(OC(C)C(F)(F)F)N1CCc2c(nc(N)n(C(c3ccccc3)c3ccccc3)c2=O)C1.
What is the InChIKey of 2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is IDAXGZZMAMNMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-16(25(26,27)28)34-17(2)31-14-13-20-21(15-31)30-24(29)32(23(20)33)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16,22H,2,13-15H2,1H3,(H2,29,30).
What are the key properties of 2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 470.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-benzhydryl-7-[1-(1,1,1-trifluoropropan-2-yloxy)ethenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 162585263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).