1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione

C17H17N4O5+ — CID 78578245

IUPAC1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c(-c3cccc([N+](=O)[O-])c3)cc[nH+]c21
InChIInChI=1S/C17H16N4O5/c1-26-9-3-8-20-15-14(16(22)19-17(20)23)13(6-7-18-15)11-4-2-5-12(10-11)21(24)25/h2,4-7,10H,3,8-9H2,1H3,(H,19,22,23)/p+1
InChIKeyZIHXKINISPBYPS-UHFFFAOYSA-O
MW357.35 g/mol
LogP1.12
Rot. Bonds6

About 1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione

1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione (PubChem CID 78578245) has the molecular formula C17H17N4O5+ and a molecular weight of 357.35 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione.

Molecular Properties

Compound Name1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
PubChem CID78578245
Molecular FormulaC17H17N4O5+
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Name1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c(-c3cccc([N+](=O)[O-])c3)cc[nH+]c21
InChIInChI=1S/C17H16N4O5/c1-26-9-3-8-20-15-14(16(22)19-17(20)23)13(6-7-18-15)11-4-2-5-12(10-11)21(24)25/h2,4-7,10H,3,8-9H2,1H3,(H,19,22,23)/p+1
InChIKeyZIHXKINISPBYPS-UHFFFAOYSA-O
XLogP1.12
TPSA121.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-ethyl-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17160078
1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506
1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 44823626
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide
CID 4847794
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
3-(aminomethyl)-1-(2-methoxyethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517042
4-N,4-N-bis(2-methoxyethyl)-2-(3-nitrophenyl)benzene-1,4-diamine
CID 18371805
5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17160095
5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 91623257
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
3-(3-nitrophenyl)-1H-quinoxalin-2-one
CID 129286598
5-(furan-2-yl)-1-methylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione
CID 78578190

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The IUPAC name of 1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione (CID 78578245) is 1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione.
What is the SMILES notation for 1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The canonical SMILES for 1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione is COCCCn1c(=O)[nH]c(=O)c2c(-c3cccc([N+](=O)[O-])c3)cc[nH+]c21.
What is the InChIKey of 1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The InChIKey is ZIHXKINISPBYPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N4O5/c1-26-9-3-8-20-15-14(16(22)19-17(20)23)13(6-7-18-15)11-4-2-5-12(10-11)21(24)25/h2,4-7,10H,3,8-9H2,1H3,(H,19,22,23)/p+1.
What are the key properties of 1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione has a molecular weight of 357.35 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione is sourced from PubChem (CID 78578245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).