1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C25H27ClN4O — CID 166776187

About 1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 166776187) has the molecular formula C25H27ClN4O and a molecular weight of 434.97 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 166776187
• Molecular Formula: C25H27ClN4O
• Molecular Weight: 434.97 g/mol
• Exact Mass: 434.19
• IUPAC Name: 1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: C#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(Cl)cc2)CN3CCN)c1
• InChI: InChI=1S/C25H27ClN4O/c1-2-19-4-3-5-21(14-19)15-28-12-10-24-23(17-28)25(31)30(18-29(24)13-11-27)16-20-6-8-22(26)9-7-20/h1,3-9,14H,10-13,15-18,27H2
• InChIKey: QMEJMSUXHHTOSC-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 52.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.97
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 166776187) is 1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is C#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(Cl)cc2)CN3CCN)c1.

What is the InChIKey of 1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is QMEJMSUXHHTOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O/c1-2-19-4-3-5-21(14-19)15-28-12-10-24-23(17-28)25(31)30(18-29(24)13-11-27)16-20-6-8-22(26)9-7-20/h1,3-9,14H,10-13,15-18,27H2.

What are the key properties of 1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 434.97 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 166776187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).