N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C21H26N4O5 — CID 41230978

IUPACN-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCOC(CNC(=O)c1cn(C)c2c(=O)n(-c3ccc(C)cc3)c(=O)[nH]c12)OCC
InChIInChI=1S/C21H26N4O5/c1-5-29-16(30-6-2)11-22-19(26)15-12-24(4)18-17(15)23-21(28)25(20(18)27)14-9-7-13(3)8-10-14/h7-10,12,16H,5-6,11H2,1-4H3,(H,22,26)(H,23,28)
InChIKeyFGWQZAJZVSNRQP-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.45
Rot. Bonds8

About N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 41230978) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID41230978
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC NameN-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCOC(CNC(=O)c1cn(C)c2c(=O)n(-c3ccc(C)cc3)c(=O)[nH]c12)OCC
InChIInChI=1S/C21H26N4O5/c1-5-29-16(30-6-2)11-22-19(26)15-12-24(4)18-17(15)23-21(28)25(20(18)27)14-9-7-13(3)8-10-14/h7-10,12,16H,5-6,11H2,1-4H3,(H,22,26)(H,23,28)
InChIKeyFGWQZAJZVSNRQP-UHFFFAOYSA-N
XLogP1.45
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 41230978) is N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCOC(CNC(=O)c1cn(C)c2c(=O)n(-c3ccc(C)cc3)c(=O)[nH]c12)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is FGWQZAJZVSNRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-5-29-16(30-6-2)11-22-19(26)15-12-24(4)18-17(15)23-21(28)25(20(18)27)14-9-7-13(3)8-10-14/h7-10,12,16H,5-6,11H2,1-4H3,(H,22,26)(H,23,28).
What are the key properties of N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 41230978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).