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;(Z)-3,4-dimethyloct-4-ene

C32H49N5O2 — CID 142511322

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;(Z)-3,4-dimethyloct-4-ene

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;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511322) has the molecular formula C32H49N5O2 and a molecular weight of 535.78 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;(Z)-3,4-dimethyloct-4-ene.

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;(Z)-3,4-dimethyloct-4-ene
• PubChem CID: 142511322
• Molecular Formula: C32H49N5O2
• Molecular Weight: 535.78 g/mol
• Exact Mass: 535.39
• 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;(Z)-3,4-dimethyloct-4-ene
• SMILES: C=C(C)/C(C)=C/C(=N\C)c1cc(=O)n2cc(N3CCN(CCO)CC3)ccc2n1.CCC/C=C(/C)C(C)CC
• InChI: InChI=1S/C22H29N5O2.C10H20/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;1-5-7-8-10(4)9(3)6-2/h5-6,13-15,28H,1,7-12H2,2-4H3;8-9H,5-7H2,1-4H3/b17-13+,23-19+;10-8-
• InChIKey: YOBASUCVHNHJAA-WDDXPZLRSA-N
• XLogP: 5.53
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.78
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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;(Z)-3,4-dimethyloct-4-ene?

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;(Z)-3,4-dimethyloct-4-ene (CID 142511322) 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;(Z)-3,4-dimethyloct-4-ene.

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;(Z)-3,4-dimethyloct-4-ene?

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;(Z)-3,4-dimethyloct-4-ene is C=C(C)/C(C)=C/C(=N\C)c1cc(=O)n2cc(N3CCN(CCO)CC3)ccc2n1.CCC/C=C(/C)C(C)CC.

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;(Z)-3,4-dimethyloct-4-ene?

The InChIKey is YOBASUCVHNHJAA-WDDXPZLRSA-N. The full InChI is InChI=1S/C22H29N5O2.C10H20/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;1-5-7-8-10(4)9(3)6-2/h5-6,13-15,28H,1,7-12H2,2-4H3;8-9H,5-7H2,1-4H3/b17-13+,23-19+;10-8-.

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;(Z)-3,4-dimethyloct-4-ene?

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;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 535.78 g/mol, XLogP of 5.53, 10 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;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).