3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C28H29BrN4O4 — CID 165020509

About 3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 165020509) has the molecular formula C28H29BrN4O4 and a molecular weight of 565.47 g/mol. Its IUPAC name is 3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 165020509
• Molecular Formula: C28H29BrN4O4
• Molecular Weight: 565.47 g/mol
• Exact Mass: 564.14
• IUPAC Name: 3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CC(=O)c1ccc(-n2c(CC3CCCO3)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(C)c2)C3)cn1
• InChI: InChI=1S/C28H29BrN4O4/c1-16-11-19(6-8-23(16)29)27(35)32-15-25-22(12-17(32)2)28(36)33(20-7-9-24(18(3)34)30-14-20)26(31-25)13-21-5-4-10-37-21/h6-9,11,14,17,21H,4-5,10,12-13,15H2,1-3H3
• InChIKey: MGKYREWIQWMNRR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 94.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.47
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 165020509) is 3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CC(=O)c1ccc(-n2c(CC3CCCO3)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(C)c2)C3)cn1.

What is the InChIKey of 3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is MGKYREWIQWMNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O4/c1-16-11-19(6-8-23(16)29)27(35)32-15-25-22(12-17(32)2)28(36)33(20-7-9-24(18(3)34)30-14-20)26(31-25)13-21-5-4-10-37-21/h6-9,11,14,17,21H,4-5,10,12-13,15H2,1-3H3.

What are the key properties of 3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 565.47 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-acetyl-3-pyridinyl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 165020509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).