ethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine

C18H30N2 — CID 143824335

IUPACethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine
SMILESC=C.C=C/C(=C\C)C1(C2=NCC=CN2)CCCC1.CC
InChIInChI=1S/C14H20N2.C2H6.C2H4/c1-3-12(4-2)14(8-5-6-9-14)13-15-10-7-11-16-13;2*1-2/h3-4,7,10H,1,5-6,8-9,11H2,2H3,(H,15,16);1-2H3;1-2H2/b12-4+;;
InChIKeyLHZGAVSTINVARA-NOZHJXJUSA-N
MW274.45 g/mol
LogP5.02
Rot. Bonds3

About ethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine

ethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine (PubChem CID 143824335) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is ethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Nameethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine
PubChem CID143824335
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Nameethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine
SMILESC=C.C=C/C(=C\C)C1(C2=NCC=CN2)CCCC1.CC
InChIInChI=1S/C14H20N2.C2H6.C2H4/c1-3-12(4-2)14(8-5-6-9-14)13-15-10-7-11-16-13;2*1-2/h3-4,7,10H,1,5-6,8-9,11H2,2H3,(H,15,16);1-2H3;1-2H2/b12-4+;;
InChIKeyLHZGAVSTINVARA-NOZHJXJUSA-N
XLogP5.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-6-methyl-6-propyl-4,7-dihydro-1H-1,8-naphthyridine
CID 143711856
1-(5,7-diazatricyclo[9.4.0.01,6]pentadeca-3,6,9,11-tetraen-8-yl)-N-methylmethanamine
CID 53979737
2-(4-Methylcyclohexen-1-yl)-1,4-dihydropyrimidine
CID 123240186
N'-(3-methylbut-3-enyl)-N-[(1E)-3-methylocta-1,6-dienyl]-3-pent-2-en-2-ylcyclohexa-1,5-diene-1-carboximidamide
CID 123705184
(3Z)-N-methyl-3-[[2-methyl-4-(3-methylpentan-3-yl)cyclobutyl]methylidene]-1H-pyrrol-2-imine
CID 136649091
(3Z)-4-cyclohexyl-3-ethylidene-N-methyl-1H-pyrrol-2-imine;ethane
CID 142207523
ethane;(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine
CID 142207780
N,7-dimethyl-7-(2-methylpropyl)-6H-isoquinolin-1-amine
CID 167030906
(3Z)-4-cyclohexyl-3-ethylidene-N-methyl-1H-pyrrol-2-imine
CID 142207524
(3Z)-3-ethylidene-4-heptan-4-yl-N-methyl-1H-pyrrol-2-imine
CID 142207781
2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine
CID 143824336
(E)-N-ethenyl-3-(2H-indol-5-yl)-2-methyl-N'-(3-methylheptyl)prop-2-enimidamide
CID 145557867

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine?
The IUPAC name of ethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine (CID 143824335) is ethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine.
What is the SMILES notation for ethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine?
The canonical SMILES for ethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine is C=C.C=C/C(=C\C)C1(C2=NCC=CN2)CCCC1.CC.
What is the InChIKey of ethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine?
The InChIKey is LHZGAVSTINVARA-NOZHJXJUSA-N. The full InChI is InChI=1S/C14H20N2.C2H6.C2H4/c1-3-12(4-2)14(8-5-6-9-14)13-15-10-7-11-16-13;2*1-2/h3-4,7,10H,1,5-6,8-9,11H2,2H3,(H,15,16);1-2H3;1-2H2/b12-4+;;.
What are the key properties of ethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine?
ethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine has a molecular weight of 274.45 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;2-[1-[(3E)-penta-1,3-dien-3-yl]cyclopentyl]-1,4-dihydropyrimidine is sourced from PubChem (CID 143824335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).