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

C21H17BrN4O3 — CID 41231045

IUPACN-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(=O)Nc4ccc(Br)cc4)cn(C)c3c2=O)cc1
InChIInChI=1S/C21H17BrN4O3/c1-12-3-9-15(10-4-12)26-20(28)18-17(24-21(26)29)16(11-25(18)2)19(27)23-14-7-5-13(22)6-8-14/h3-11H,1-2H3,(H,23,27)(H,24,29)
InChIKeyKKBOMKWTHMKABT-UHFFFAOYSA-N
MW453.30 g/mol
LogP3.34
Rot. Bonds3

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

N-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 41231045) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID41231045
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC NameN-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(=O)Nc4ccc(Br)cc4)cn(C)c3c2=O)cc1
InChIInChI=1S/C21H17BrN4O3/c1-12-3-9-15(10-4-12)26-20(28)18-17(24-21(26)29)16(11-25(18)2)19(27)23-14-7-5-13(22)6-8-14/h3-11H,1-2H3,(H,23,27)(H,24,29)
InChIKeyKKBOMKWTHMKABT-UHFFFAOYSA-N
XLogP3.34
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 41231045) is N-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(-n2c(=O)[nH]c3c(C(=O)Nc4ccc(Br)cc4)cn(C)c3c2=O)cc1.
What is the InChIKey of N-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is KKBOMKWTHMKABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c1-12-3-9-15(10-4-12)26-20(28)18-17(24-21(26)29)16(11-25(18)2)19(27)23-14-7-5-13(22)6-8-14/h3-11H,1-2H3,(H,23,27)(H,24,29).
What are the key properties of N-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 453.30 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 41231045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).