[2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone

C29H26F2N4O2 — CID 46073684

About [2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone

[2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone (PubChem CID 46073684) has the molecular formula C29H26F2N4O2 and a molecular weight of 500.55 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone
• PubChem CID: 46073684
• Molecular Formula: C29H26F2N4O2
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.20
• IUPAC Name: [2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone
• SMILES: Cc1cccc(Oc2nc(N(C)Cc3ccccc3)nc3c2CN(C(=O)c2c(F)cccc2F)CC3)c1
• InChI: InChI=1S/C29H26F2N4O2/c1-19-8-6-11-21(16-19)37-27-22-18-35(28(36)26-23(30)12-7-13-24(26)31)15-14-25(22)32-29(33-27)34(2)17-20-9-4-3-5-10-20/h3-13,16H,14-15,17-18H2,1-2H3
• InChIKey: FQRAFLMCJTZZAU-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone?

The IUPAC name of [2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone (CID 46073684) is [2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone.

What is the SMILES notation for [2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone?

The canonical SMILES for [2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone is Cc1cccc(Oc2nc(N(C)Cc3ccccc3)nc3c2CN(C(=O)c2c(F)cccc2F)CC3)c1.

What is the InChIKey of [2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone?

The InChIKey is FQRAFLMCJTZZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O2/c1-19-8-6-11-21(16-19)37-27-22-18-35(28(36)26-23(30)12-7-13-24(26)31)15-14-25(22)32-29(33-27)34(2)17-20-9-4-3-5-10-20/h3-13,16H,14-15,17-18H2,1-2H3.

What are the key properties of [2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone?

[2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 500.55 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[benzyl(methyl)amino]-4-(3-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 46073684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).