1-[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-2-(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethanone

C35H36BrN5O5 — CID 165133494

About 1-[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-2-(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethanone

1-[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-2-(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethanone (PubChem CID 165133494) has the molecular formula C35H36BrN5O5 and a molecular weight of 686.61 g/mol. Its IUPAC name is 1-[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-2-(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-2-(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethanone
• PubChem CID: 165133494
• Molecular Formula: C35H36BrN5O5
• Molecular Weight: 686.61 g/mol
• Exact Mass: 685.19
• IUPAC Name: 1-[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-2-(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethanone
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2OC)c2cc(C(=O)Cc3cn4cc(C5CC5)cc(Br)c4n3)nc(C)n2)c(OC)c1
• InChI: InChI=1S/C35H36BrN5O5/c1-21-37-30(31(42)13-26-20-41-19-25(22-6-7-22)12-29(36)35(41)39-26)16-34(38-21)40(17-23-8-10-27(43-2)14-32(23)45-4)18-24-9-11-28(44-3)15-33(24)46-5/h8-12,14-16,19-20,22H,6-7,13,17-18H2,1-5H3
• InChIKey: BQZQHCUBPZIOHX-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 100.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.61
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-2-(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethanone?

The IUPAC name of 1-[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-2-(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethanone (CID 165133494) is 1-[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-2-(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethanone.

What is the SMILES notation for 1-[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-2-(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethanone?

The canonical SMILES for 1-[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-2-(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethanone is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2cc(C(=O)Cc3cn4cc(C5CC5)cc(Br)c4n3)nc(C)n2)c(OC)c1.

What is the InChIKey of 1-[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-2-(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethanone?

The InChIKey is BQZQHCUBPZIOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36BrN5O5/c1-21-37-30(31(42)13-26-20-41-19-25(22-6-7-22)12-29(36)35(41)39-26)16-34(38-21)40(17-23-8-10-27(43-2)14-32(23)45-4)18-24-9-11-28(44-3)15-33(24)46-5/h8-12,14-16,19-20,22H,6-7,13,17-18H2,1-5H3.

What are the key properties of 1-[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-2-(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethanone?

1-[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-2-(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethanone has a molecular weight of 686.61 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-2-(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethanone is sourced from PubChem (CID 165133494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).