ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine

C23H41FN6 — CID 142996637

IUPACethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine
SMILESC/C=C/F.CC.CCCC1=C(Cn2ccnc2C)N=CN(/C=C(\N)CC)C1.[H]/N=C/C
InChIInChI=1S/C16H25N5.C3H5F.C2H5N.C2H6/c1-4-6-14-9-20(10-15(17)5-2)12-19-16(14)11-21-8-7-18-13(21)3;1-2-3-4;1-2-3;1-2/h7-8,10,12H,4-6,9,11,17H2,1-3H3;2-3H,1H3;2-3H,1H3;1-2H3/b15-10-;2*3-2+;
InChIKeyNOWVLPPHADUVQX-GIHOOXNBSA-N
MW420.62 g/mol
LogP5.97
Rot. Bonds6

About ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine

ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine (PubChem CID 142996637) has the molecular formula C23H41FN6 and a molecular weight of 420.62 g/mol. Its IUPAC name is ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine.

Molecular Properties

Compound Nameethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine
PubChem CID142996637
Molecular FormulaC23H41FN6
Molecular Weight420.62 g/mol
Exact Mass420.34
IUPAC Nameethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine
SMILESC/C=C/F.CC.CCCC1=C(Cn2ccnc2C)N=CN(/C=C(\N)CC)C1.[H]/N=C/C
InChIInChI=1S/C16H25N5.C3H5F.C2H5N.C2H6/c1-4-6-14-9-20(10-15(17)5-2)12-19-16(14)11-21-8-7-18-13(21)3;1-2-3-4;1-2-3;1-2/h7-8,10,12H,4-6,9,11,17H2,1-3H3;2-3H,1H3;2-3H,1H3;1-2H3/b15-10-;2*3-2+;
InChIKeyNOWVLPPHADUVQX-GIHOOXNBSA-N
XLogP5.97
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine with MolForge

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Related Compounds

1-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]imidazol-3-ium
CID 49767911
(2S)-N-(2-imidazol-1-ylethyl)-N,6-dimethylhept-5-en-2-amine
CID 164642173
1-(6-Fluoro-2,4-dimethylcyclohexa-1,3-dien-1-yl)imidazole
CID 56976663
7-[[2-(6-Fluoro-3,4-dihydropyridin-2-yl)imidazol-1-yl]methyl]-8-propyl-2,3-dihydroimidazo[1,2-c]pyrimidine-3-carbonitrile
CID 70339066
3-Fluoro-3-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine
CID 90030980
1-Fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine
CID 134316493
N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine
CID 134525325
1-[(2E)-5-fluoro-2-(2-fluoroprop-2-enylidene)hept-4-enyl]-N-prop-1-en-2-ylimidazol-4-amine
CID 134525386
N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide
CID 142827325
5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine
CID 142996608
8-ethyl-7-[[2-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]imidazol-1-yl]methyl]-2-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine
CID 142996643
N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide
CID 142996740

Frequently Asked Questions

What is the IUPAC name of ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine?
The IUPAC name of ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine (CID 142996637) is ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine.
What is the SMILES notation for ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine?
The canonical SMILES for ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine is C/C=C/F.CC.CCCC1=C(Cn2ccnc2C)N=CN(/C=C(\N)CC)C1.[H]/N=C/C.
What is the InChIKey of ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine?
The InChIKey is NOWVLPPHADUVQX-GIHOOXNBSA-N. The full InChI is InChI=1S/C16H25N5.C3H5F.C2H5N.C2H6/c1-4-6-14-9-20(10-15(17)5-2)12-19-16(14)11-21-8-7-18-13(21)3;1-2-3-4;1-2-3;1-2/h7-8,10,12H,4-6,9,11,17H2,1-3H3;2-3H,1H3;2-3H,1H3;1-2H3/b15-10-;2*3-2+;.
What are the key properties of ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine?
ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine has a molecular weight of 420.62 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine is sourced from PubChem (CID 142996637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).