N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide

C17H15N5O5 — CID 16841353

IUPACN-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccnc3c2c(=O)n(C)c(=O)n3C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O5/c1-9-10(5-4-6-12(9)22(26)27)15(23)19-11-7-8-18-14-13(11)16(24)21(3)17(25)20(14)2/h4-8H,1-3H3,(H,18,19,23)
InChIKeyJCPQZLVOYAWUOM-UHFFFAOYSA-N
MW369.34 g/mol
LogP1.10
Rot. Bonds3

About N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide

N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide (PubChem CID 16841353) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide
PubChem CID16841353
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC NameN-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccnc3c2c(=O)n(C)c(=O)n3C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O5/c1-9-10(5-4-6-12(9)22(26)27)15(23)19-11-7-8-18-14-13(11)16(24)21(3)17(25)20(14)2/h4-8H,1-3H3,(H,18,19,23)
InChIKeyJCPQZLVOYAWUOM-UHFFFAOYSA-N
XLogP1.10
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide
CID 16840750
2-chloro-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-6-fluorobenzamide
CID 16841348
N-(2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 710979
2-(methylamino)-N-(2-methyl-3-nitrophenyl)benzamide
CID 60706284
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-methyl-3-nitrobenzamide
CID 55764079
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
N-[2-(ethylcarbamoyl)phenyl]-2-methyl-3-nitrobenzamide
CID 35361781
N-(2,4-dinitrophenyl)-2-methyl-3-nitrobenzamide
CID 4674199
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-methyl-3-nitro-N-(1,3-thiazol-2-yl)benzamide;hydrobromide
CID 162319898
2-hydrazinyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 107810341
2-methyl-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 26709787

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide (CID 16841353) is N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2ccnc3c2c(=O)n(C)c(=O)n3C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide?
The InChIKey is JCPQZLVOYAWUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-9-10(5-4-6-12(9)22(26)27)15(23)19-11-7-8-18-14-13(11)16(24)21(3)17(25)20(14)2/h4-8H,1-3H3,(H,18,19,23).
What are the key properties of N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide?
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide has a molecular weight of 369.34 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 16841353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).