6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione

C22H18BrN3O6 — CID 73294300

IUPAC6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cc(-c2c(C(=O)c3ccc(Br)cc3)[nH]c3[nH]c(=O)[nH]c(=O)c23)cc(OC)c1OC
InChIInChI=1S/C22H18BrN3O6/c1-30-13-8-11(9-14(31-2)19(13)32-3)15-16-20(25-22(29)26-21(16)28)24-17(15)18(27)10-4-6-12(23)7-5-10/h4-9H,1-3H3,(H3,24,25,26,28,29)
InChIKeyORTYXSKWJDGVTL-UHFFFAOYSA-N
MW500.31 g/mol
LogP3.23
Rot. Bonds6

About 6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione

6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 73294300) has the molecular formula C22H18BrN3O6 and a molecular weight of 500.31 g/mol. Its IUPAC name is 6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID73294300
Molecular FormulaC22H18BrN3O6
Molecular Weight500.31 g/mol
Exact Mass499.04
IUPAC Name6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cc(-c2c(C(=O)c3ccc(Br)cc3)[nH]c3[nH]c(=O)[nH]c(=O)c23)cc(OC)c1OC
InChIInChI=1S/C22H18BrN3O6/c1-30-13-8-11(9-14(31-2)19(13)32-3)15-16-20(25-22(29)26-21(16)28)24-17(15)18(27)10-4-6-12(23)7-5-10/h4-9H,1-3H3,(H3,24,25,26,28,29)
InChIKeyORTYXSKWJDGVTL-UHFFFAOYSA-N
XLogP3.23
TPSA126.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.31
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione (CID 73294300) is 6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione is COc1cc(-c2c(C(=O)c3ccc(Br)cc3)[nH]c3[nH]c(=O)[nH]c(=O)c23)cc(OC)c1OC.
What is the InChIKey of 6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ORTYXSKWJDGVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O6/c1-30-13-8-11(9-14(31-2)19(13)32-3)15-16-20(25-22(29)26-21(16)28)24-17(15)18(27)10-4-6-12(23)7-5-10/h4-9H,1-3H3,(H3,24,25,26,28,29).
What are the key properties of 6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione?
6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 500.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 73294300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).