butane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene

C40H62N4 — CID 142511049

IUPACbutane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(C)/C(C)=C/C(=N\C)C1=CC(=C)N2C=C(C3=CCN(C4CC4)CC3)C=C(C)C2=N1.CCC/C=C(/C)C(C)CC.CCCC
InChIInChI=1S/C26H32N4.C10H20.C4H10/c1-17(2)18(3)14-24(27-6)25-15-20(5)30-16-22(13-19(4)26(30)28-25)21-9-11-29(12-10-21)23-7-8-23;1-5-7-8-10(4)9(3)6-2;1-3-4-2/h9,13-16,23H,1,5,7-8,10-12H2,2-4,6H3;8-9H,5-7H2,1-4H3;3-4H2,1-2H3/b18-14+,27-24+;10-8-;
InChIKeyDOYJWRRHXYBYRG-TXDPVPSYSA-N
MW598.96 g/mol
LogP10.91
Rot. Bonds10

About butane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene

butane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511049) has the molecular formula C40H62N4 and a molecular weight of 598.96 g/mol. Its IUPAC name is butane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

Compound Namebutane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene
PubChem CID142511049
Molecular FormulaC40H62N4
Molecular Weight598.96 g/mol
Exact Mass598.50
IUPAC Namebutane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(C)/C(C)=C/C(=N\C)C1=CC(=C)N2C=C(C3=CCN(C4CC4)CC3)C=C(C)C2=N1.CCC/C=C(/C)C(C)CC.CCCC
InChIInChI=1S/C26H32N4.C10H20.C4H10/c1-17(2)18(3)14-24(27-6)25-15-20(5)30-16-22(13-19(4)26(30)28-25)21-9-11-29(12-10-21)23-7-8-23;1-5-7-8-10(4)9(3)6-2;1-3-4-2/h9,13-16,23H,1,5,7-8,10-12H2,2-4,6H3;8-9H,5-7H2,1-4H3;3-4H2,1-2H3/b18-14+,27-24+;10-8-;
InChIKeyDOYJWRRHXYBYRG-TXDPVPSYSA-N
XLogP10.91
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.96
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 butane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
CID 142511335
N'-(6-cyclopropyl-3-ethyl-2,3-dihydropyridin-4-yl)-3-methyl-N-[4-methyl-7-(5-methylcyclohexa-1,5-dien-1-yl)-1-(3-methylidenepiperidin-1-yl)hept-6-enylidene]pentanimidamide
CID 91419634
1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-ethylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene
CID 142510937
(E)-1-[4-cyclobutylidene-7-(4-cyclopropyl-3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142510965
(E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142510973
(E)-1-[4-cyclobutylidene-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511033
4-cyclopropylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]-N-(2-methylpropyl)-N-pentylpyrido[1,2-a]pyrimidin-7-amine;(Z)-3,4-dimethyloct-4-ene
CID 142511081
(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine
CID 142511096
(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine
CID 142511111
(2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511148
(E)-1-(4-cyclopropylidene-9-methyl-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511150
3-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-N,N-dimethylpropan-1-amine;(Z)-3,4-dimethyloct-4-ene
CID 142511183

Frequently Asked Questions

What is the IUPAC name of butane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene?
The IUPAC name of butane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene (CID 142511049) is butane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene.
What is the SMILES notation for butane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene?
The canonical SMILES for butane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene is C=C(C)/C(C)=C/C(=N\C)C1=CC(=C)N2C=C(C3=CCN(C4CC4)CC3)C=C(C)C2=N1.CCC/C=C(/C)C(C)CC.CCCC.
What is the InChIKey of butane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene?
The InChIKey is DOYJWRRHXYBYRG-TXDPVPSYSA-N. The full InChI is InChI=1S/C26H32N4.C10H20.C4H10/c1-17(2)18(3)14-24(27-6)25-15-20(5)30-16-22(13-19(4)26(30)28-25)21-9-11-29(12-10-21)23-7-8-23;1-5-7-8-10(4)9(3)6-2;1-3-4-2/h9,13-16,23H,1,5,7-8,10-12H2,2-4,6H3;8-9H,5-7H2,1-4H3;3-4H2,1-2H3/b18-14+,27-24+;10-8-;.
What are the key properties of butane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene?
butane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 598.96 g/mol, XLogP of 10.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).