2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[4-(2-hydroxyethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

C22H29N5O2 — CID 142511323

About 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[4-(2-hydroxyethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[4-(2-hydroxyethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511323) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[4-(2-hydroxyethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[4-(2-hydroxyethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 142511323
• Molecular Formula: C22H29N5O2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.23
• IUPAC Name: 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[4-(2-hydroxyethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: C=C(C)/C(C)=C/C(=N\C)c1cc(=O)n2cc(N3CCN(CCO)CC3)ccc2n1
• InChI: InChI=1S/C22H29N5O2/c1-16(2)17(3)13-19(23-4)20-14-22(29)27-15-18(5-6-21(27)24-20)26-9-7-25(8-10-26)11-12-28/h5-6,13-15,28H,1,7-12H2,2-4H3/b17-13+,23-19+
• InChIKey: LXYKXOIAJDDYIC-OEUBPNOJSA-N
• XLogP: 1.75
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	1.75
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 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[4-(2-hydroxyethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[4-(2-hydroxyethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 142511323) is 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[4-(2-hydroxyethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[4-(2-hydroxyethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[4-(2-hydroxyethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is C=C(C)/C(C)=C/C(=N\C)c1cc(=O)n2cc(N3CCN(CCO)CC3)ccc2n1.

What is the InChIKey of 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[4-(2-hydroxyethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is LXYKXOIAJDDYIC-OEUBPNOJSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-16(2)17(3)13-19(23-4)20-14-22(29)27-15-18(5-6-21(27)24-20)26-9-7-25(8-10-26)11-12-28/h5-6,13-15,28H,1,7-12H2,2-4H3/b17-13+,23-19+.

What are the key properties of 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[4-(2-hydroxyethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[4-(2-hydroxyethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 395.51 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[4-(2-hydroxyethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).