7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione

C30H27BrN2O8 — CID 22695839

IUPAC7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione
SMILESCOc1ccc(CCn2c(-c3cc(OC)c(OC)c(OC)c3)nc3oc4ccc(Br)cc4c(=O)c3c2=O)cc1OC
InChIInChI=1S/C30H27BrN2O8/c1-36-21-8-6-16(12-22(21)37-2)10-11-33-28(17-13-23(38-3)27(40-5)24(14-17)39-4)32-29-25(30(33)35)26(34)19-15-18(31)7-9-20(19)41-29/h6-9,12-15H,10-11H2,1-5H3
InChIKeyCJZVLLGDGRUDAW-UHFFFAOYSA-N
MW623.46 g/mol
LogP5.22
Rot. Bonds9

About 7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione

7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione (PubChem CID 22695839) has the molecular formula C30H27BrN2O8 and a molecular weight of 623.46 g/mol. Its IUPAC name is 7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione
PubChem CID22695839
Molecular FormulaC30H27BrN2O8
Molecular Weight623.46 g/mol
Exact Mass622.10
IUPAC Name7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione
SMILESCOc1ccc(CCn2c(-c3cc(OC)c(OC)c(OC)c3)nc3oc4ccc(Br)cc4c(=O)c3c2=O)cc1OC
InChIInChI=1S/C30H27BrN2O8/c1-36-21-8-6-16(12-22(21)37-2)10-11-33-28(17-13-23(38-3)27(40-5)24(14-17)39-4)32-29-25(30(33)35)26(34)19-15-18(31)7-9-20(19)41-29/h6-9,12-15H,10-11H2,1-5H3
InChIKeyCJZVLLGDGRUDAW-UHFFFAOYSA-N
XLogP5.22
TPSA111.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The IUPAC name of 7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione (CID 22695839) is 7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione is COc1ccc(CCn2c(-c3cc(OC)c(OC)c(OC)c3)nc3oc4ccc(Br)cc4c(=O)c3c2=O)cc1OC.
What is the InChIKey of 7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The InChIKey is CJZVLLGDGRUDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN2O8/c1-36-21-8-6-16(12-22(21)37-2)10-11-33-28(17-13-23(38-3)27(40-5)24(14-17)39-4)32-29-25(30(33)35)26(34)19-15-18(31)7-9-20(19)41-29/h6-9,12-15H,10-11H2,1-5H3.
What are the key properties of 7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione?
7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione has a molecular weight of 623.46 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 22695839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).