(Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one

C29H44N4O — CID 142511118

IUPAC(Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESC/C=C(/C)C(C)C.C=C(C)/C=C\C(=C/C)c1cc(=O)n2cc(N3CCNCC3)ccc2n1.CC
InChIInChI=1S/C20H24N4O.C7H14.C2H6/c1-4-16(6-5-15(2)3)18-13-20(25)24-14-17(7-8-19(24)22-18)23-11-9-21-10-12-23;1-5-7(4)6(2)3;1-2/h4-8,13-14,21H,2,9-12H2,1,3H3;5-6H,1-4H3;1-2H3/b6-5-,16-4+;7-5-;
InChIKeyUCMZSIHMBFFEJO-MTPUYPBUSA-N
MW464.70 g/mol
LogP6.27
Rot. Bonds5

About (Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one

(Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511118) has the molecular formula C29H44N4O and a molecular weight of 464.70 g/mol. Its IUPAC name is (Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID142511118
Molecular FormulaC29H44N4O
Molecular Weight464.70 g/mol
Exact Mass464.35
IUPAC Name(Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESC/C=C(/C)C(C)C.C=C(C)/C=C\C(=C/C)c1cc(=O)n2cc(N3CCNCC3)ccc2n1.CC
InChIInChI=1S/C20H24N4O.C7H14.C2H6/c1-4-16(6-5-15(2)3)18-13-20(25)24-14-17(7-8-19(24)22-18)23-11-9-21-10-12-23;1-5-7(4)6(2)3;1-2/h4-8,13-14,21H,2,9-12H2,1,3H3;5-6H,1-4H3;1-2H3/b6-5-,16-4+;7-5-;
InChIKeyUCMZSIHMBFFEJO-MTPUYPBUSA-N
XLogP6.27
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.70
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of (Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one (CID 142511118) is (Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one is C/C=C(/C)C(C)C.C=C(C)/C=C\C(=C/C)c1cc(=O)n2cc(N3CCNCC3)ccc2n1.CC.
What is the InChIKey of (Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UCMZSIHMBFFEJO-MTPUYPBUSA-N. The full InChI is InChI=1S/C20H24N4O.C7H14.C2H6/c1-4-16(6-5-15(2)3)18-13-20(25)24-14-17(7-8-19(24)22-18)23-11-9-21-10-12-23;1-5-7(4)6(2)3;1-2/h4-8,13-14,21H,2,9-12H2,1,3H3;5-6H,1-4H3;1-2H3/b6-5-,16-4+;7-5-;.
What are the key properties of (Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
(Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 464.70 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4-dimethylpent-2-ene;ethane;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).