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

C32H48F2N4O — CID 142511254

IUPAC2-[(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
SMILESC/C=C(/C)C(C)CC.C=C(C)/C(=C\C(=C/C)c1cc(=O)n2cc(N3CCNCC3)ccc2n1)C(C)(F)F.CC
InChIInChI=1S/C22H26F2N4O.C8H16.C2H6/c1-5-16(12-18(15(2)3)22(4,23)24)19-13-21(29)28-14-17(6-7-20(28)26-19)27-10-8-25-9-11-27;1-5-7(3)8(4)6-2;1-2/h5-7,12-14,25H,2,8-11H2,1,3-4H3;5,8H,6H2,1-4H3;1-2H3/b16-5+,18-12+;7-5-;
InChIKeyNWPUILSXRXYBMH-UJJPYASXSA-N
MW542.76 g/mol
LogP7.69
Rot. Bonds7

About 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

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 (PubChem CID 142511254) has the molecular formula C32H48F2N4O and a molecular weight of 542.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID142511254
Molecular FormulaC32H48F2N4O
Molecular Weight542.76 g/mol
Exact Mass542.38
IUPAC Name2-[(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
SMILESC/C=C(/C)C(C)CC.C=C(C)/C(=C\C(=C/C)c1cc(=O)n2cc(N3CCNCC3)ccc2n1)C(C)(F)F.CC
InChIInChI=1S/C22H26F2N4O.C8H16.C2H6/c1-5-16(12-18(15(2)3)22(4,23)24)19-13-21(29)28-14-17(6-7-20(28)26-19)27-10-8-25-9-11-27;1-5-7(3)8(4)6-2;1-2/h5-7,12-14,25H,2,8-11H2,1,3-4H3;5,8H,6H2,1-4H3;1-2H3/b16-5+,18-12+;7-5-;
InChIKeyNWPUILSXRXYBMH-UJJPYASXSA-N
XLogP7.69
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 57.69
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'}

Analyze 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 with MolForge

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Related Compounds

3-Ethyl-9-fluoro-2-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 89740549
3-(1-Fluoroethyl)-2-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 89740551
3-(2-Fluoroethyl)-2-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 89740553
2-(1-Fluoropropyl)-3-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 89741703
9-Fluoro-2-piperidin-4-yl-3-propylpyrido[1,2-a]pyrimidin-4-one
CID 89741706
3-(1-Fluoropropyl)-2-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 89741709
3-(3-Fluoropropyl)-2-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 89741712
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-[(3E)-4-fluoro-5-prop-1-en-2-yliminopenta-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one
CID 134558955
2-(5-fluoro-6-oxo-1H-pyridin-3-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 137374197
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(/C)C(C)CC.C=C(C)/C(=C\C(=C/C)c1cc(=O)n2cc(N3CCNCC3)ccc2n1)C(C)(F)F.CC.
What is the InChIKey of 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?
The InChIKey is NWPUILSXRXYBMH-UJJPYASXSA-N. The full InChI is InChI=1S/C22H26F2N4O.C8H16.C2H6/c1-5-16(12-18(15(2)3)22(4,23)24)19-13-21(29)28-14-17(6-7-20(28)26-19)27-10-8-25-9-11-27;1-5-7(3)8(4)6-2;1-2/h5-7,12-14,25H,2,8-11H2,1,3-4H3;5,8H,6H2,1-4H3;1-2H3/b16-5+,18-12+;7-5-;.
What are the key properties of 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?
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 has a molecular weight of 542.76 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142511254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).