(4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C28H24N4O5 — CID 59314908

IUPAC(4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(C(=O)Oc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C28H24N4O5/c1-19-29-25-16-17-30(28(34)37-23-14-12-22(13-15-23)32(35)36)18-24(25)27(33)31(19)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,26H,16-18H2,1H3
InChIKeyNMOYQPALJHOHAO-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.65
Rot. Bonds5

About (4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

(4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 59314908) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is (4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID59314908
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name(4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(C(=O)Oc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C28H24N4O5/c1-19-29-25-16-17-30(28(34)37-23-14-12-22(13-15-23)32(35)36)18-24(25)27(33)31(19)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,26H,16-18H2,1H3
InChIKeyNMOYQPALJHOHAO-UHFFFAOYSA-N
XLogP4.65
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

(4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59314829
(4-methylphenyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59414957
(4-nitrophenyl)methyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415206
methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59314689
(4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415041
tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59314843
[4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096222
[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
3-benzhydryl-7-(furan-2-carbonyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415067
3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415111
tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415047

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 59314908) is (4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(C(=O)Oc1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of (4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is NMOYQPALJHOHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-19-29-25-16-17-30(28(34)37-23-14-12-22(13-15-23)32(35)36)18-24(25)27(33)31(19)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,26H,16-18H2,1H3.
What are the key properties of (4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
(4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 496.52 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59314908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).