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

C20H15BrF2N4O3 — CID 73451607

IUPACN-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCN1C=C(C(=O)Nc2ccc(Br)cc2F)C2NC(=O)N(c3ccc(F)cc3)C(=O)C21
InChIInChI=1S/C20H15BrF2N4O3/c1-26-9-13(18(28)24-15-7-2-10(21)8-14(15)23)16-17(26)19(29)27(20(30)25-16)12-5-3-11(22)4-6-12/h2-9,16-17H,1H3,(H,24,28)(H,25,30)
InChIKeyYVDRZSJHVHEHFK-UHFFFAOYSA-N
MW477.27 g/mol
LogP2.99
Rot. Bonds3

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

N-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 73451607) has the molecular formula C20H15BrF2N4O3 and a molecular weight of 477.27 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID73451607
Molecular FormulaC20H15BrF2N4O3
Molecular Weight477.27 g/mol
Exact Mass476.03
IUPAC NameN-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCN1C=C(C(=O)Nc2ccc(Br)cc2F)C2NC(=O)N(c3ccc(F)cc3)C(=O)C21
InChIInChI=1S/C20H15BrF2N4O3/c1-26-9-13(18(28)24-15-7-2-10(21)8-14(15)23)16-17(26)19(29)27(20(30)25-16)12-5-3-11(22)4-6-12/h2-9,16-17H,1H3,(H,24,28)(H,25,30)
InChIKeyYVDRZSJHVHEHFK-UHFFFAOYSA-N
XLogP2.99
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.27
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 74535108
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)-2-methylsulfanylimidazole-4-carboxamide
CID 16552781
3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 73451630
N-(4-bromo-2-fluorophenyl)-5-fluoro-2-hydroxybenzamide
CID 115298780
N-(4-bromo-2-fluorophenyl)-2-(ethylamino)benzamide
CID 62171530
5-amino-N-(4-bromo-2-fluorophenyl)-2,4-dimethylbenzamide
CID 102704921
N-(4-bromo-2-fluorophenyl)-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21006949
N-(4-bromo-2-fluorophenyl)-2,4-dimethoxybenzamide
CID 1154183
N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 59383941
5-bromo-N-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 2804653

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 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) is N-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CN1C=C(C(=O)Nc2ccc(Br)cc2F)C2NC(=O)N(c3ccc(F)cc3)C(=O)C21.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is YVDRZSJHVHEHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF2N4O3/c1-26-9-13(18(28)24-15-7-2-10(21)8-14(15)23)16-17(26)19(29)27(20(30)25-16)12-5-3-11(22)4-6-12/h2-9,16-17H,1H3,(H,24,28)(H,25,30).
What are the key properties of N-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 477.27 g/mol, XLogP of 2.99, 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-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 73451607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).