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

C20H24N4O5 — CID 41230447

IUPACN-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCOC(CNC(=O)c1cn(C)c2c(=O)n(-c3ccccc3)c(=O)[nH]c12)OCC
InChIInChI=1S/C20H24N4O5/c1-4-28-15(29-5-2)11-21-18(25)14-12-23(3)17-16(14)22-20(27)24(19(17)26)13-9-7-6-8-10-13/h6-10,12,15H,4-5,11H2,1-3H3,(H,21,25)(H,22,27)
InChIKeyWWGCKVJRJRSMBG-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.15
Rot. Bonds8

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

N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 41230447) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID41230447
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC NameN-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCOC(CNC(=O)c1cn(C)c2c(=O)n(-c3ccccc3)c(=O)[nH]c12)OCC
InChIInChI=1S/C20H24N4O5/c1-4-28-15(29-5-2)11-21-18(25)14-12-23(3)17-16(14)22-20(27)24(19(17)26)13-9-7-6-8-10-13/h6-10,12,15H,4-5,11H2,1-3H3,(H,21,25)(H,22,27)
InChIKeyWWGCKVJRJRSMBG-UHFFFAOYSA-N
XLogP1.15
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.15
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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Related Compounds

N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230978
3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27651938
N-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27369228
N-(4-fluorophenyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568307
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568357
N-(2-ethylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231026
N-(2,5-dichlorophenyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230501
5-methyl-3-phenyl-7-(piperidine-1-carbonyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 18568344
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568333
3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27545653
3-(4-fluorophenyl)-5-methyl-N-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568363
N-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231045

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 41230447) is N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCOC(CNC(=O)c1cn(C)c2c(=O)n(-c3ccccc3)c(=O)[nH]c12)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is WWGCKVJRJRSMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-4-28-15(29-5-2)11-21-18(25)14-12-23(3)17-16(14)22-20(27)24(19(17)26)13-9-7-6-8-10-13/h6-10,12,15H,4-5,11H2,1-3H3,(H,21,25)(H,22,27).
What are the key properties of N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 1.15, 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-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 41230447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).