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

C20H23ClN4O5 — CID 27651938

IUPAC3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCOC(CNC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12)OCC
InChIInChI=1S/C20H23ClN4O5/c1-4-29-15(30-5-2)10-22-18(26)14-11-24(3)17-16(14)23-20(28)25(19(17)27)13-8-6-12(21)7-9-13/h6-9,11,15H,4-5,10H2,1-3H3,(H,22,26)(H,23,28)
InChIKeyNMSAWXKDQMKZPE-UHFFFAOYSA-N
MW434.88 g/mol
LogP1.80
Rot. Bonds8

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

3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 27651938) has the molecular formula C20H23ClN4O5 and a molecular weight of 434.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID27651938
Molecular FormulaC20H23ClN4O5
Molecular Weight434.88 g/mol
Exact Mass434.14
IUPAC Name3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCOC(CNC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12)OCC
InChIInChI=1S/C20H23ClN4O5/c1-4-29-15(30-5-2)10-22-18(26)14-11-24(3)17-16(14)23-20(28)25(19(17)27)13-8-6-12(21)7-9-13/h6-9,11,15H,4-5,10H2,1-3H3,(H,22,26)(H,23,28)
InChIKeyNMSAWXKDQMKZPE-UHFFFAOYSA-N
XLogP1.80
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 51.80
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 3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 27651938) is 3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCOC(CNC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12)OCC.
What is the InChIKey of 3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is NMSAWXKDQMKZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O5/c1-4-29-15(30-5-2)10-22-18(26)14-11-24(3)17-16(14)23-20(28)25(19(17)27)13-8-6-12(21)7-9-13/h6-9,11,15H,4-5,10H2,1-3H3,(H,22,26)(H,23,28).
What are the key properties of 3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 434.88 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 27651938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).