(Z)-3,4-dimethylhex-2-ene;7-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one

C31H43N3O2 — CID 142511044

About (Z)-3,4-dimethylhex-2-ene;7-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one

(Z)-3,4-dimethylhex-2-ene;7-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511044) has the molecular formula C31H43N3O2 and a molecular weight of 489.70 g/mol. Its IUPAC name is (Z)-3,4-dimethylhex-2-ene;7-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: (Z)-3,4-dimethylhex-2-ene;7-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 142511044
• Molecular Formula: C31H43N3O2
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.34
• IUPAC Name: (Z)-3,4-dimethylhex-2-ene;7-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: C/C=C(/C)C(C)CC.C=C(C)/C=C\C(=C/C)c1cc(=O)n2cc(C3=CCN(CCO)CC3)ccc2n1
• InChI: InChI=1S/C23H27N3O2.C8H16/c1-4-18(6-5-17(2)3)21-15-23(28)26-16-20(7-8-22(26)24-21)19-9-11-25(12-10-19)13-14-27;1-5-7(3)8(4)6-2/h4-9,15-16,27H,2,10-14H2,1,3H3;5,8H,6H2,1-4H3/b6-5-,18-4+;7-5-
• InChIKey: DIKVIVLEZMXGPF-ZYXODSDHSA-N
• XLogP: 6.31
• TPSA: 57.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3,4-dimethylhex-2-ene;7-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of (Z)-3,4-dimethylhex-2-ene;7-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one (CID 142511044) is (Z)-3,4-dimethylhex-2-ene;7-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for (Z)-3,4-dimethylhex-2-ene;7-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for (Z)-3,4-dimethylhex-2-ene;7-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one is C/C=C(/C)C(C)CC.C=C(C)/C=C\C(=C/C)c1cc(=O)n2cc(C3=CCN(CCO)CC3)ccc2n1.

What is the InChIKey of (Z)-3,4-dimethylhex-2-ene;7-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is DIKVIVLEZMXGPF-ZYXODSDHSA-N. The full InChI is InChI=1S/C23H27N3O2.C8H16/c1-4-18(6-5-17(2)3)21-15-23(28)26-16-20(7-8-22(26)24-21)19-9-11-25(12-10-19)13-14-27;1-5-7(3)8(4)6-2/h4-9,15-16,27H,2,10-14H2,1,3H3;5,8H,6H2,1-4H3/b6-5-,18-4+;7-5-.

What are the key properties of (Z)-3,4-dimethylhex-2-ene;7-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one?

(Z)-3,4-dimethylhex-2-ene;7-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 489.70 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,4-dimethylhex-2-ene;7-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).