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

C27H26N4O2S — CID 42855456

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

[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone (PubChem CID 42855456) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone.

Molecular Properties

• Compound Name: [2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
• PubChem CID: 42855456
• Molecular Formula: C27H26N4O2S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.18
• IUPAC Name: [2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
• SMILES: Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2CN(C(=O)c2cccs2)CC3)cc1
• InChI: InChI=1S/C27H26N4O2S/c1-19-10-12-21(13-11-19)33-25-22-18-31(26(32)24-9-6-16-34-24)15-14-23(22)28-27(29-25)30(2)17-20-7-4-3-5-8-20/h3-13,16H,14-15,17-18H2,1-2H3
• InChIKey: NSEPXPDWBDAVOJ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone (CID 42855456) is [2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone.

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

The canonical SMILES for [2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone is Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2CN(C(=O)c2cccs2)CC3)cc1.

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

The InChIKey is NSEPXPDWBDAVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-19-10-12-21(13-11-19)33-25-22-18-31(26(32)24-9-6-16-34-24)15-14-23(22)28-27(29-25)30(2)17-20-7-4-3-5-8-20/h3-13,16H,14-15,17-18H2,1-2H3.

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

[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone has a molecular weight of 470.60 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 42855456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).