3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one

C27H26BrClN4O4 — CID 67777208

About 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one

3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one (PubChem CID 67777208) has the molecular formula C27H26BrClN4O4 and a molecular weight of 585.89 g/mol. Its IUPAC name is 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one
• PubChem CID: 67777208
• Molecular Formula: C27H26BrClN4O4
• Molecular Weight: 585.89 g/mol
• Exact Mass: 584.08
• IUPAC Name: 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one
• SMILES: COc1cccc(COc2cc(C)n(-c3cc(-c4nc(C(C)(C)O)ncc4C)ncc3Cl)c(=O)c2Br)c1
• InChI: InChI=1S/C27H26BrClN4O4/c1-15-12-31-26(27(3,4)35)32-24(15)20-11-21(19(29)13-30-20)33-16(2)9-22(23(28)25(33)34)37-14-17-7-6-8-18(10-17)36-5/h6-13,35H,14H2,1-5H3
• InChIKey: ZAHXCOORGJHEIY-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.89
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one?

The IUPAC name of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one (CID 67777208) is 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one.

What is the SMILES notation for 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one?

The canonical SMILES for 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one is COc1cccc(COc2cc(C)n(-c3cc(-c4nc(C(C)(C)O)ncc4C)ncc3Cl)c(=O)c2Br)c1.

What is the InChIKey of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one?

The InChIKey is ZAHXCOORGJHEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClN4O4/c1-15-12-31-26(27(3,4)35)32-24(15)20-11-21(19(29)13-30-20)33-16(2)9-22(23(28)25(33)34)37-14-17-7-6-8-18(10-17)36-5/h6-13,35H,14H2,1-5H3.

What are the key properties of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one?

3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 585.89 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 67777208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).