1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione

C23H20N4O5 — CID 139750402

IUPAC1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1c2cccnc2n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CCOCc1ccccc1
InChIInChI=1S/C23H20N4O5/c28-22-20-7-4-12-24-21(20)26(15-17-8-10-19(11-9-17)27(30)31)23(29)25(22)13-14-32-16-18-5-2-1-3-6-18/h1-12H,13-16H2
InChIKeyQHMMQZJDXCXAHP-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.73
Rot. Bonds8

About 1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione

1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 139750402) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID139750402
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1c2cccnc2n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CCOCc1ccccc1
InChIInChI=1S/C23H20N4O5/c28-22-20-7-4-12-24-21(20)26(15-17-8-10-19(11-9-17)27(30)31)23(29)25(22)13-14-32-16-18-5-2-1-3-6-18/h1-12H,13-16H2
InChIKeyQHMMQZJDXCXAHP-UHFFFAOYSA-N
XLogP2.73
TPSA109.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 46260230
1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
CID 176742500
(1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium
CID 54706093
3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione
CID 168952922
1-nitro-4-(3-phenylmethoxypropoxy)benzene
CID 15012606
3-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879749
1-benzyl-N-(4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7620241
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetonitrile
CID 126457146
3-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)imidazo[4,5-b]pyridin-2-one
CID 139932468
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one
CID 175460263
1,3-dibenzylpteridine-2,4-dione
CID 13328593

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 139750402) is 1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione is O=c1c2cccnc2n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CCOCc1ccccc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is QHMMQZJDXCXAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5/c28-22-20-7-4-12-24-21(20)26(15-17-8-10-19(11-9-17)27(30)31)23(29)25(22)13-14-32-16-18-5-2-1-3-6-18/h1-12H,13-16H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 432.44 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 139750402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).