2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;(Z)-3,4-dimethyloct-4-ene

C33H51N5O — CID 142511106

IUPAC2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(C)/C(C)=C/C(=N\C)c1cc(=O)n2cc(N3CCN(C)[C@H](C)C3)cc(C)c2n1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C23H31N5O.C10H20/c1-15(2)16(3)11-20(24-6)21-12-22(29)28-14-19(10-17(4)23(28)25-21)27-9-8-26(7)18(5)13-27;1-5-7-8-10(4)9(3)6-2/h10-12,14,18H,1,8-9,13H2,2-7H3;8-9H,5-7H2,1-4H3/b16-11+,24-20+;10-8-/t18-;/m1./s1
InChIKeyAMSQXDBDMJQDCW-VTSDJYPBSA-N
MW533.81 g/mol
LogP6.86
Rot. Bonds8

About 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;(Z)-3,4-dimethyloct-4-ene

2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511106) has the molecular formula C33H51N5O and a molecular weight of 533.81 g/mol. Its IUPAC name is 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

Compound Name2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;(Z)-3,4-dimethyloct-4-ene
PubChem CID142511106
Molecular FormulaC33H51N5O
Molecular Weight533.81 g/mol
Exact Mass533.41
IUPAC Name2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(C)/C(C)=C/C(=N\C)c1cc(=O)n2cc(N3CCN(C)[C@H](C)C3)cc(C)c2n1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C23H31N5O.C10H20/c1-15(2)16(3)11-20(24-6)21-12-22(29)28-14-19(10-17(4)23(28)25-21)27-9-8-26(7)18(5)13-27;1-5-7-8-10(4)9(3)6-2/h10-12,14,18H,1,8-9,13H2,2-7H3;8-9H,5-7H2,1-4H3/b16-11+,24-20+;10-8-/t18-;/m1./s1
InChIKeyAMSQXDBDMJQDCW-VTSDJYPBSA-N
XLogP6.86
TPSA53.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.81
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;(Z)-3,4-dimethyloct-4-ene with MolForge

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Related Compounds

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
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
2-Methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 89739984
2-(1-Ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 89740075
2-Methyl-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 89740931
2-(1-Propan-2-ylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 89741501
7-(3,4-dimethylpiperazin-1-yl)-2-[(7E,9Z)-10-ethyl-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]pyrido[1,2-a]pyrimidin-4-one
CID 123146941

Frequently Asked Questions

What is the IUPAC name of 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[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-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;(Z)-3,4-dimethyloct-4-ene (CID 142511106) is 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[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-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[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-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[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(C)[C@H](C)C3)cc(C)c2n1.CCC/C=C(/C)C(C)CC.
What is the InChIKey of 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;(Z)-3,4-dimethyloct-4-ene?
The InChIKey is AMSQXDBDMJQDCW-VTSDJYPBSA-N. The full InChI is InChI=1S/C23H31N5O.C10H20/c1-15(2)16(3)11-20(24-6)21-12-22(29)28-14-19(10-17(4)23(28)25-21)27-9-8-26(7)18(5)13-27;1-5-7-8-10(4)9(3)6-2/h10-12,14,18H,1,8-9,13H2,2-7H3;8-9H,5-7H2,1-4H3/b16-11+,24-20+;10-8-/t18-;/m1./s1.
What are the key properties of 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;(Z)-3,4-dimethyloct-4-ene?
2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 533.81 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-7-[(3R)-3,4-dimethylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).