7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one

C24H33N5O2 — CID 142510982

About 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one

7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142510982) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 142510982
• Molecular Formula: C24H33N5O2
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.26
• IUPAC Name: 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: C=C(CC)/C(C)=C/C(=N\C)c1cc(=O)n2cc(N3CCN(CCO)[C@H](C)C3)ccc2n1
• InChI: InChI=1S/C24H33N5O2/c1-6-17(2)18(3)13-21(25-5)22-14-24(31)29-16-20(7-8-23(29)26-22)28-10-9-27(11-12-30)19(4)15-28/h7-8,13-14,16,19,30H,2,6,9-12,15H2,1,3-5H3/b18-13+,25-21+/t19-/m1/s1
• InChIKey: OKICRENCQMXJMO-ZJQXMENMSA-N
• XLogP: 2.53
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one (CID 142510982) is 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one is C=C(CC)/C(C)=C/C(=N\C)c1cc(=O)n2cc(N3CCN(CCO)[C@H](C)C3)ccc2n1.

What is the InChIKey of 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is OKICRENCQMXJMO-ZJQXMENMSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-6-17(2)18(3)13-21(25-5)22-14-24(31)29-16-20(7-8-23(29)26-22)28-10-9-27(11-12-30)19(4)15-28/h7-8,13-14,16,19,30H,2,6,9-12,15H2,1,3-5H3/b18-13+,25-21+/t19-/m1/s1.

What are the key properties of 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one?

7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 423.56 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142510982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).