2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide

C17H15N5O5 — CID 16840750

IUPAC2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide
SMILESCc1cnc2c(c1NC(=O)c1ccccc1[N+](=O)[O-])c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H15N5O5/c1-9-8-18-14-12(16(24)21(3)17(25)20(14)2)13(9)19-15(23)10-6-4-5-7-11(10)22(26)27/h4-8H,1-3H3,(H,18,19,23)
InChIKeyJHSFPXNWLFEKJM-UHFFFAOYSA-N
MW369.34 g/mol
LogP1.10
Rot. Bonds3

About 2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide

2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide (PubChem CID 16840750) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide.

Molecular Properties

Compound Name2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide
PubChem CID16840750
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Name2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide
SMILESCc1cnc2c(c1NC(=O)c1ccccc1[N+](=O)[O-])c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H15N5O5/c1-9-8-18-14-12(16(24)21(3)17(25)20(14)2)13(9)19-15(23)10-6-4-5-7-11(10)22(26)27/h4-8H,1-3H3,(H,18,19,23)
InChIKeyJHSFPXNWLFEKJM-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

5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide
CID 16841211
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-methyl-3-nitrobenzamide
CID 16841353
3-phenyl-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)propanamide
CID 16840800
N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide
CID 16840904
3,3-dimethyl-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)butanamide
CID 16840692
3-chloro-2,2-dimethyl-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)propanamide
CID 16840710
N-(5-bromo-4-methyl-2-pyridinyl)-2-nitrobenzamide
CID 79733435
[2-[(2-nitrobenzoyl)amino]phenyl]carbamic acid
CID 69256902
N-(2-methoxy-4,6-dimethylpyrimidin-5-yl)-2-nitrobenzamide
CID 122302915
5-(2-methoxyethylamino)-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 16802512
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19407793
N-(6-methylpyridazin-3-yl)-2-nitrobenzamide
CID 176835874

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide?
The IUPAC name of 2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide (CID 16840750) is 2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide.
What is the SMILES notation for 2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide?
The canonical SMILES for 2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide is Cc1cnc2c(c1NC(=O)c1ccccc1[N+](=O)[O-])c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide?
The InChIKey is JHSFPXNWLFEKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-9-8-18-14-12(16(24)21(3)17(25)20(14)2)13(9)19-15(23)10-6-4-5-7-11(10)22(26)27/h4-8H,1-3H3,(H,18,19,23).
What are the key properties of 2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide?
2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide 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 2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide is sourced from PubChem (CID 16840750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).