1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone

C19H25N5OS — CID 56865271

About 1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone

1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone (PubChem CID 56865271) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone.

Molecular Properties

• Compound Name: 1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone
• PubChem CID: 56865271
• Molecular Formula: C19H25N5OS
• Molecular Weight: 371.51 g/mol
• Exact Mass: 371.18
• IUPAC Name: 1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone
• SMILES: CCCSCC(=O)N1CCc2c(nc(-c3ccncc3)nc2N(C)C)C1
• InChI: InChI=1S/C19H25N5OS/c1-4-11-26-13-17(25)24-10-7-15-16(12-24)21-18(22-19(15)23(2)3)14-5-8-20-9-6-14/h5-6,8-9H,4,7,10-13H2,1-3H3
• InChIKey: ROVDEDAYXLCQEF-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 62.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.51
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone?

The IUPAC name of 1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone (CID 56865271) is 1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone.

What is the SMILES notation for 1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone?

The canonical SMILES for 1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone is CCCSCC(=O)N1CCc2c(nc(-c3ccncc3)nc2N(C)C)C1.

What is the InChIKey of 1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone?

The InChIKey is ROVDEDAYXLCQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-4-11-26-13-17(25)24-10-7-15-16(12-24)21-18(22-19(15)23(2)3)14-5-8-20-9-6-14/h5-6,8-9H,4,7,10-13H2,1-3H3.

What are the key properties of 1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone?

1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone has a molecular weight of 371.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone is sourced from PubChem (CID 56865271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).