N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide

C18H17N5O5 — CID 16840904

IUPACN-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide
SMILESCCc1cnc2c(c1NC(=O)c1ccc([N+](=O)[O-])cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H17N5O5/c1-4-10-9-19-15-13(17(25)22(3)18(26)21(15)2)14(10)20-16(24)11-5-7-12(8-6-11)23(27)28/h5-9H,4H2,1-3H3,(H,19,20,24)
InChIKeyQMSTXMAUORIFAW-UHFFFAOYSA-N
MW383.36 g/mol
LogP1.36
Rot. Bonds4

About N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide

N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide (PubChem CID 16840904) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide
PubChem CID16840904
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC NameN-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide
SMILESCCc1cnc2c(c1NC(=O)c1ccc([N+](=O)[O-])cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H17N5O5/c1-4-10-9-19-15-13(17(25)22(3)18(26)21(15)2)14(10)20-16(24)11-5-7-12(8-6-11)23(27)28/h5-9H,4H2,1-3H3,(H,19,20,24)
InChIKeyQMSTXMAUORIFAW-UHFFFAOYSA-N
XLogP1.36
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.36
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

N-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)-4-methoxybenzamide
CID 16841024
N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-3,4,5-trimethoxybenzamide
CID 16840883
N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-(4-methoxyphenyl)acetamide
CID 16840940
N-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide
CID 16841033
2-cyclohexyl-N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)acetamide
CID 16840851
2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide
CID 16840750
4-(dimethylsulfamoyl)-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide
CID 16840804
6-ethyl-1,3-dimethyl-5-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidine-2,4-dione
CID 16845380
N-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)-2,2-dimethylpropanamide
CID 16840994
5-(cycloheptylamino)-6-ethyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 16845292
5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide
CID 16841211
2-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)propanamide
CID 16841013

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide?
The IUPAC name of N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide (CID 16840904) is N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide?
The canonical SMILES for N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide is CCc1cnc2c(c1NC(=O)c1ccc([N+](=O)[O-])cc1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide?
The InChIKey is QMSTXMAUORIFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5/c1-4-10-9-19-15-13(17(25)22(3)18(26)21(15)2)14(10)20-16(24)11-5-7-12(8-6-11)23(27)28/h5-9H,4H2,1-3H3,(H,19,20,24).
What are the key properties of N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide?
N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide has a molecular weight of 383.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-4-nitrobenzamide is sourced from PubChem (CID 16840904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).