3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione

C24H15BrN2O3 — CID 2036957

IUPAC3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione
SMILESO=c1c2ccccc2oc2nc(-c3cccc(Br)c3)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C24H15BrN2O3/c25-17-10-6-9-16(13-17)22-26-23-20(21(28)18-11-4-5-12-19(18)30-23)24(29)27(22)14-15-7-2-1-3-8-15/h1-13H,14H2
InChIKeyWBCVDQGKGUFQGU-UHFFFAOYSA-N
MW459.30 g/mol
LogP4.98
Rot. Bonds3

About 3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione

3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione (PubChem CID 2036957) has the molecular formula C24H15BrN2O3 and a molecular weight of 459.30 g/mol. Its IUPAC name is 3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione
PubChem CID2036957
Molecular FormulaC24H15BrN2O3
Molecular Weight459.30 g/mol
Exact Mass458.03
IUPAC Name3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione
SMILESO=c1c2ccccc2oc2nc(-c3cccc(Br)c3)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C24H15BrN2O3/c25-17-10-6-9-16(13-17)22-26-23-20(21(28)18-11-4-5-12-19(18)30-23)24(29)27(22)14-15-7-2-1-3-8-15/h1-13H,14H2
InChIKeyWBCVDQGKGUFQGU-UHFFFAOYSA-N
XLogP4.98
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-yl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
CID 666242
7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
CID 22695834
2-(4-chlorophenyl)-8-methoxy-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione
CID 2039177
7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione
CID 22695839
2-(3-bromophenyl)-1-[(3-bromophenyl)methyl]benzimidazole
CID 4624826
2-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]chromeno[2,3-d]pyrimidine-4,5-dione
CID 666565
8-methoxy-2-methyl-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
CID 2040325
2-(3-bromophenyl)-1-[(4-bromophenyl)methyl]benzimidazole
CID 17001838
3-benzyl-8-methyl-2-(4-methylphenyl)quinazolin-4-one
CID 175460267
2-ethyl-3-(2-methoxyethyl)chromeno[2,3-d]pyrimidine-4,5-dione
CID 666226
2-(1,3-benzodioxol-5-yl)-3-benzyl-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 169265248
7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione
CID 22695851

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The IUPAC name of 3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione (CID 2036957) is 3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione is O=c1c2ccccc2oc2nc(-c3cccc(Br)c3)n(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The InChIKey is WBCVDQGKGUFQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrN2O3/c25-17-10-6-9-16(13-17)22-26-23-20(21(28)18-11-4-5-12-19(18)30-23)24(29)27(22)14-15-7-2-1-3-8-15/h1-13H,14H2.
What are the key properties of 3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione?
3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione has a molecular weight of 459.30 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(3-bromophenyl)chromeno[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 2036957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).