N-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide

C23H20BrN4O4+ — CID 73451784

IUPACN-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(CN2C(=O)C3N=CC=CC3=[N+](CC(=O)Nc3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C23H19BrN4O4/c1-32-18-10-4-15(5-11-18)13-28-22(30)21-19(3-2-12-25-21)27(23(28)31)14-20(29)26-17-8-6-16(24)7-9-17/h2-12,21H,13-14H2,1H3/p+1
InChIKeyWQMDEGLJTBGXIV-UHFFFAOYSA-O
MW496.34 g/mol
LogP3.02
Rot. Bonds6

About N-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide

N-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide (PubChem CID 73451784) has the molecular formula C23H20BrN4O4+ and a molecular weight of 496.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide
PubChem CID73451784
Molecular FormulaC23H20BrN4O4+
Molecular Weight496.34 g/mol
Exact Mass495.07
IUPAC NameN-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(CN2C(=O)C3N=CC=CC3=[N+](CC(=O)Nc3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C23H19BrN4O4/c1-32-18-10-4-15(5-11-18)13-28-22(30)21-19(3-2-12-25-21)27(23(28)31)14-20(29)26-17-8-6-16(24)7-9-17/h2-12,21H,13-14H2,1H3/p+1
InChIKeyWQMDEGLJTBGXIV-UHFFFAOYSA-O
XLogP3.02
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 75255378
N-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 73452847
N-(4-methoxyphenyl)-2-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 99871007
N-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 75255543
1-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4aH-pyrido[3,2-d]pyrimidin-1-ium-2,4-dione
CID 73451885
N'-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]propanediamide
CID 108947082
N-(4-bromophenyl)-2-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22583676
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 156591730
N-(4-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 43832437
N-(4-ethylphenyl)-2-[(4S)-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 40774472
2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 41015659
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 7733779

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide (CID 73451784) is N-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide is COc1ccc(CN2C(=O)C3N=CC=CC3=[N+](CC(=O)Nc3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The InChIKey is WQMDEGLJTBGXIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19BrN4O4/c1-32-18-10-4-15(5-11-18)13-28-22(30)21-19(3-2-12-25-21)27(23(28)31)14-20(29)26-17-8-6-16(24)7-9-17/h2-12,21H,13-14H2,1H3/p+1.
What are the key properties of N-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
N-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide has a molecular weight of 496.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 73451784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).