7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione

C26H19BrN2O3 — CID 22695834

IUPAC7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
SMILESCc1ccccc1-c1nc2oc3ccc(Br)cc3c(=O)c2c(=O)n1CCc1ccccc1
InChIInChI=1S/C26H19BrN2O3/c1-16-7-5-6-10-19(16)24-28-25-22(23(30)20-15-18(27)11-12-21(20)32-25)26(31)29(24)14-13-17-8-3-2-4-9-17/h2-12,15H,13-14H2,1H3
InChIKeyYJJNVWQIRDMKCV-UHFFFAOYSA-N
MW487.35 g/mol
LogP5.48
Rot. Bonds4

About 7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione

7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione (PubChem CID 22695834) has the molecular formula C26H19BrN2O3 and a molecular weight of 487.35 g/mol. Its IUPAC name is 7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
PubChem CID22695834
Molecular FormulaC26H19BrN2O3
Molecular Weight487.35 g/mol
Exact Mass486.06
IUPAC Name7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
SMILESCc1ccccc1-c1nc2oc3ccc(Br)cc3c(=O)c2c(=O)n1CCc1ccccc1
InChIInChI=1S/C26H19BrN2O3/c1-16-7-5-6-10-19(16)24-28-25-22(23(30)20-15-18(27)11-12-21(20)32-25)26(31)29(24)14-13-17-8-3-2-4-9-17/h2-12,15H,13-14H2,1H3
InChIKeyYJJNVWQIRDMKCV-UHFFFAOYSA-N
XLogP5.48
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 55.48
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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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The IUPAC name of 7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione (CID 22695834) is 7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione is Cc1ccccc1-c1nc2oc3ccc(Br)cc3c(=O)c2c(=O)n1CCc1ccccc1.
What is the InChIKey of 7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The InChIKey is YJJNVWQIRDMKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN2O3/c1-16-7-5-6-10-19(16)24-28-25-22(23(30)20-15-18(27)11-12-21(20)32-25)26(31)29(24)14-13-17-8-3-2-4-9-17/h2-12,15H,13-14H2,1H3.
What are the key properties of 7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione?
7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione has a molecular weight of 487.35 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 22695834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).