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

C22H21BrN4O3 — CID 74753806

IUPACN-(4-bromo-2-methylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(N2C(=O)NC3C(C(=O)Nc4ccc(Br)cc4C)=CN(C)C3C2=O)cc1
InChIInChI=1S/C22H21BrN4O3/c1-12-4-7-15(8-5-12)27-21(29)19-18(25-22(27)30)16(11-26(19)3)20(28)24-17-9-6-14(23)10-13(17)2/h4-11,18-19H,1-3H3,(H,24,28)(H,25,30)
InChIKeyCTHWNBBIHWVHOQ-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.33
Rot. Bonds3

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

N-(4-bromo-2-methylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 74753806) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID74753806
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC NameN-(4-bromo-2-methylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(N2C(=O)NC3C(C(=O)Nc4ccc(Br)cc4C)=CN(C)C3C2=O)cc1
InChIInChI=1S/C22H21BrN4O3/c1-12-4-7-15(8-5-12)27-21(29)19-18(25-22(27)30)16(11-26(19)3)20(28)24-17-9-6-14(23)10-13(17)2/h4-11,18-19H,1-3H3,(H,24,28)(H,25,30)
InChIKeyCTHWNBBIHWVHOQ-UHFFFAOYSA-N
XLogP3.33
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-5-methyl-2,4-dioxo-3-phenyl-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 73451559
N-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 73451607
N-(4-bromo-2-methylphenyl)-2,4-dimethylbenzamide
CID 953255
4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
N-(4-bromo-2-methylphenyl)-5-methyl-2-(methylamino)benzamide
CID 62509130
N-(4-bromo-2-methylphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 28780531
N-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528206
5-bromo-N-(4-bromo-2-methylphenyl)-2-chlorobenzamide
CID 3480420
N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide
CID 113220443
N-(4-bromo-2-methylphenyl)-3-methylimidazole-4-carboxamide
CID 110863038
N-(4-bromo-2-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 1271171
3-bromo-N-(4-bromo-2-methylphenyl)-5-methylbenzamide
CID 104851628

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 74753806) is N-(4-bromo-2-methylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(N2C(=O)NC3C(C(=O)Nc4ccc(Br)cc4C)=CN(C)C3C2=O)cc1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is CTHWNBBIHWVHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-12-4-7-15(8-5-12)27-21(29)19-18(25-22(27)30)16(11-26(19)3)20(28)24-17-9-6-14(23)10-13(17)2/h4-11,18-19H,1-3H3,(H,24,28)(H,25,30).
What are the key properties of N-(4-bromo-2-methylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(4-bromo-2-methylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 469.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 74753806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).