4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C22H26N6O — CID 171387625

About 4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171387625) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

• Compound Name: 4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
• PubChem CID: 171387625
• Molecular Formula: C22H26N6O
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.22
• IUPAC Name: 4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
• SMILES: Cc1cc(C)n(CCNc2nc(CCc3ccccc3)nc3c2CCNC3=O)n1
• InChI: InChI=1S/C22H26N6O/c1-15-14-16(2)28(27-15)13-12-23-21-18-10-11-24-22(29)20(18)25-19(26-21)9-8-17-6-4-3-5-7-17/h3-7,14H,8-13H2,1-2H3,(H,24,29)(H,23,25,26)
• InChIKey: HOCCUSDNQQZJAI-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?

The IUPAC name of 4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171387625) is 4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

What is the SMILES notation for 4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?

The canonical SMILES for 4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is Cc1cc(C)n(CCNc2nc(CCc3ccccc3)nc3c2CCNC3=O)n1.

What is the InChIKey of 4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?

The InChIKey is HOCCUSDNQQZJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-15-14-16(2)28(27-15)13-12-23-21-18-10-11-24-22(29)20(18)25-19(26-21)9-8-17-6-4-3-5-7-17/h3-7,14H,8-13H2,1-2H3,(H,24,29)(H,23,25,26).

What are the key properties of 4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?

4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 390.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171387625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).