butane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane

C39H68N4O — CID 142511459

IUPACbutane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane
SMILESC/C=C(/C)C(C)CC.C/C=C(\C=C(/CC)C(C)CC)c1cc(=O)n2cc(N3CCN(C)C(C)C3)ccc2n1.CC.CCCC
InChIInChI=1S/C25H36N4O.C8H16.C4H10.C2H6/c1-7-18(4)20(8-2)14-21(9-3)23-15-25(30)29-17-22(10-11-24(29)26-23)28-13-12-27(6)19(5)16-28;1-5-7(3)8(4)6-2;1-3-4-2;1-2/h9-11,14-15,17-19H,7-8,12-13,16H2,1-6H3;5,8H,6H2,1-4H3;3-4H2,1-2H3;1-2H3/b20-14+,21-9+;7-5-;;
InChIKeyMBENTMALBAHYOD-YTUNNCTRSA-N
MW609.00 g/mol
LogP10.45
Rot. Bonds9

About butane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane

butane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane (PubChem CID 142511459) has the molecular formula C39H68N4O and a molecular weight of 609.00 g/mol. Its IUPAC name is butane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane.

Molecular Properties

Compound Namebutane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane
PubChem CID142511459
Molecular FormulaC39H68N4O
Molecular Weight609.00 g/mol
Exact Mass608.54
IUPAC Namebutane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane
SMILESC/C=C(/C)C(C)CC.C/C=C(\C=C(/CC)C(C)CC)c1cc(=O)n2cc(N3CCN(C)C(C)C3)ccc2n1.CC.CCCC
InChIInChI=1S/C25H36N4O.C8H16.C4H10.C2H6/c1-7-18(4)20(8-2)14-21(9-3)23-15-25(30)29-17-22(10-11-24(29)26-23)28-13-12-27(6)19(5)16-28;1-5-7(3)8(4)6-2;1-3-4-2;1-2/h9-11,14-15,17-19H,7-8,12-13,16H2,1-6H3;5,8H,6H2,1-4H3;3-4H2,1-2H3;1-2H3/b20-14+,21-9+;7-5-;;
InChIKeyMBENTMALBAHYOD-YTUNNCTRSA-N
XLogP10.45
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.00
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane with MolForge

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Launch Full Analysis

Related Compounds

7-Methyl-2-(1-piperidylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 390351
2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-fluoro-6-methylidene-3-pyridinyl]-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 142511017
2-[(2E,4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;(Z)-3,4-dimethylhex-2-ene;ethane
CID 142511254
2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-fluoro-6-methylidene-3-pyridinyl]-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 142511310
2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-fluoro-6-methylidene-3-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 142511416
7-Methyl-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 45794132
7-methyl-2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 92517286
7-methyl-2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 92517287
7-Methyl-2-[(4-methylpiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8484683
2-(1-Propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 89739345
2-(1-Ethylpiperidin-4-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 89739432
2-(1-Methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 89739955

Frequently Asked Questions

What is the IUPAC name of butane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane?
The IUPAC name of butane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane (CID 142511459) is butane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane.
What is the SMILES notation for butane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane?
The canonical SMILES for butane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane is C/C=C(/C)C(C)CC.C/C=C(\C=C(/CC)C(C)CC)c1cc(=O)n2cc(N3CCN(C)C(C)C3)ccc2n1.CC.CCCC.
What is the InChIKey of butane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane?
The InChIKey is MBENTMALBAHYOD-YTUNNCTRSA-N. The full InChI is InChI=1S/C25H36N4O.C8H16.C4H10.C2H6/c1-7-18(4)20(8-2)14-21(9-3)23-15-25(30)29-17-22(10-11-24(29)26-23)28-13-12-27(6)19(5)16-28;1-5-7(3)8(4)6-2;1-3-4-2;1-2/h9-11,14-15,17-19H,7-8,12-13,16H2,1-6H3;5,8H,6H2,1-4H3;3-4H2,1-2H3;1-2H3/b20-14+,21-9+;7-5-;;.
What are the key properties of butane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane?
butane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane has a molecular weight of 609.00 g/mol, XLogP of 10.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(Z)-3,4-dimethylhex-2-ene;7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one;ethane is sourced from PubChem (CID 142511459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).