6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione

C15H13BrIN3O3 — CID 166377771

IUPAC6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione
SMILESO=C(Cc1cc(Br)cc(I)c1)N1CCc2[nH]c(=O)[nH]c(=O)c2C1
InChIInChI=1S/C15H13BrIN3O3/c16-9-3-8(4-10(17)6-9)5-13(21)20-2-1-12-11(7-20)14(22)19-15(23)18-12/h3-4,6H,1-2,5,7H2,(H2,18,19,22,23)
InChIKeyBMRDOXBCBFMVKD-UHFFFAOYSA-N
MW490.10 g/mol
LogP1.56
Rot. Bonds2

About 6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione

6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 166377771) has the molecular formula C15H13BrIN3O3 and a molecular weight of 490.10 g/mol. Its IUPAC name is 6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione
PubChem CID166377771
Molecular FormulaC15H13BrIN3O3
Molecular Weight490.10 g/mol
Exact Mass488.92
IUPAC Name6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione
SMILESO=C(Cc1cc(Br)cc(I)c1)N1CCc2[nH]c(=O)[nH]c(=O)c2C1
InChIInChI=1S/C15H13BrIN3O3/c16-9-3-8(4-10(17)6-9)5-13(21)20-2-1-12-11(7-20)14(22)19-15(23)18-12/h3-4,6H,1-2,5,7H2,(H2,18,19,22,23)
InChIKeyBMRDOXBCBFMVKD-UHFFFAOYSA-N
XLogP1.56
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.10
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(4-bromophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione
CID 112707501
2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089718
7-[2-[3-(trifluoromethoxy)phenyl]acetyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 167856689
2-(2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)acetamide
CID 112708099
tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 11499967
2-(4-bromophenyl)-1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone
CID 112533974
2-(2-aminoacetyl)-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one
CID 58912958
2-(4-bromophenyl)-1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 108726070
1-(3-bromo-5-iodophenyl)-3-chloropropan-2-one
CID 130849333
2-(3-bromo-5-hydroxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 166370524
1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone
CID 112536743
2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113090112

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione (CID 166377771) is 6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione is O=C(Cc1cc(Br)cc(I)c1)N1CCc2[nH]c(=O)[nH]c(=O)c2C1.
What is the InChIKey of 6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione?
The InChIKey is BMRDOXBCBFMVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrIN3O3/c16-9-3-8(4-10(17)6-9)5-13(21)20-2-1-12-11(7-20)14(22)19-15(23)18-12/h3-4,6H,1-2,5,7H2,(H2,18,19,22,23).
What are the key properties of 6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione?
6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 490.10 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-bromo-5-iodophenyl)acetyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 166377771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).