methyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate

C22H19N3O4 — CID 155523113

IUPACmethyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C22H19N3O4/c1-29-22(28)16-9-7-15(8-10-16)21(27)25-12-11-18-17(13-25)20(26)24-19(23-18)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,23,24,26)
InChIKeyIIFXOEHKSRCLRR-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.42
Rot. Bonds3

About methyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate

methyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate (PubChem CID 155523113) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate
PubChem CID155523113
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Namemethyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C22H19N3O4/c1-29-22(28)16-9-7-15(8-10-16)21(27)25-12-11-18-17(13-25)20(26)24-19(23-18)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,23,24,26)
InChIKeyIIFXOEHKSRCLRR-UHFFFAOYSA-N
XLogP2.42
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate with MolForge

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Related Compounds

Methyl 3-[1-({[(4-carbamimidoylphenyl)methyl]carbamoyl}methyl)-3-chloro-6-oxo-5-(propan-2-ylamino)-1,6-dihydropyrazin-2-yl]benzoate
CID 10984047
Benzyl N-{[4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)phenyl]methyl}carbamate
CID 135566971
methyl 4-[(E)-2-(4-oxo-1H-quinazolin-2-yl)ethenyl]benzoate
CID 135681156
benzyl N-[[4-(8-methyl-4-oxo-3H-quinazolin-2-yl)phenyl]methyl]carbamate
CID 136215774
Methyl 4-(4-oxo-3,4-dihydroquinazolin-2-YL)benzoate
CID 135476431
Methyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate
CID 644885
ethyl 4-[(4-oxo-3(4H)-quinazolinyl)methyl]benzoate
CID 977664
Sodium 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
CID 44362340
Methyl 4-(4-oxo-4,5,7,8-tetrahydro-3H-pyrano[4,3-D]pyrimidin-2-YL)benzoate
CID 135741902
2-Chloro-4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoic acid
CID 155549700
Methyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate
CID 3164076
4-(8-Methyl-4-oxo-3,4-dihydro-quinazolin-2-yl)-benzoic acid methyl ester
CID 135433854

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate?
The IUPAC name of methyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate (CID 155523113) is methyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate?
The canonical SMILES for methyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate is COC(=O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cc1.
What is the InChIKey of methyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate?
The InChIKey is IIFXOEHKSRCLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-29-22(28)16-9-7-15(8-10-16)21(27)25-12-11-18-17(13-25)20(26)24-19(23-18)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,23,24,26).
What are the key properties of methyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate?
methyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate has a molecular weight of 389.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate is sourced from PubChem (CID 155523113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).