N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide

C27H48FN7 — CID 142996716

IUPACN-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide
SMILESC=C/C=C\N=C(/C)C(C)F.CC.CC.CCCC1=C(Cn2ccnc2)N=CN(/N=C(\N)C(C)C)C1
InChIInChI=1S/C15H24N6.C8H12FN.2C2H6/c1-4-5-13-8-21(19-15(16)12(2)3)11-18-14(13)9-20-7-6-17-10-20;1-4-5-6-10-8(3)7(2)9;2*1-2/h6-7,10-12H,4-5,8-9H2,1-3H3,(H2,16,19);4-7H,1H2,2-3H3;2*1-2H3/b;6-5-,10-8+;;
InChIKeyYHZWXRIVZVWSIV-NNAIRZTCSA-N
MW489.73 g/mol
LogP6.77
Rot. Bonds9

About N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide

N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide (PubChem CID 142996716) has the molecular formula C27H48FN7 and a molecular weight of 489.73 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide
PubChem CID142996716
Molecular FormulaC27H48FN7
Molecular Weight489.73 g/mol
Exact Mass489.40
IUPAC NameN-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide
SMILESC=C/C=C\N=C(/C)C(C)F.CC.CC.CCCC1=C(Cn2ccnc2)N=CN(/N=C(\N)C(C)C)C1
InChIInChI=1S/C15H24N6.C8H12FN.2C2H6/c1-4-5-13-8-21(19-15(16)12(2)3)11-18-14(13)9-20-7-6-17-10-20;1-4-5-6-10-8(3)7(2)9;2*1-2/h6-7,10-12H,4-5,8-9H2,1-3H3,(H2,16,19);4-7H,1H2,2-3H3;2*1-2H3/b;6-5-,10-8+;;
InChIKeyYHZWXRIVZVWSIV-NNAIRZTCSA-N
XLogP6.77
TPSA84.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide 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

1-Fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine
CID 134316493
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
ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996741
[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide
CID 142996617
1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
CID 142996621
8-(3-Fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996713
(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996742
(3E,7E)-7-ethyl-5-N-[4-(3-methylimidazol-3-ium-1-yl)but-2-en-2-yl]dodeca-3,7,10-triene-5,6-diimine
CID 123277217
2-[3-(2,4-Ditert-butyl-1,3-diazet-1-ium-1-yl)-6-methylcyclohexa-1,3-dien-1-yl]-1,3-dimethylimidazol-1-ium
CID 123831285
1-[2-[2-Imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine
CID 134503125

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide (CID 142996716) is N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide is C=C/C=C\N=C(/C)C(C)F.CC.CC.CCCC1=C(Cn2ccnc2)N=CN(/N=C(\N)C(C)C)C1.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide?
The InChIKey is YHZWXRIVZVWSIV-NNAIRZTCSA-N. The full InChI is InChI=1S/C15H24N6.C8H12FN.2C2H6/c1-4-5-13-8-21(19-15(16)12(2)3)11-18-14(13)9-20-7-6-17-10-20;1-4-5-6-10-8(3)7(2)9;2*1-2/h6-7,10-12H,4-5,8-9H2,1-3H3,(H2,16,19);4-7H,1H2,2-3H3;2*1-2H3/b;6-5-,10-8+;;.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide?
N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide has a molecular weight of 489.73 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide is sourced from PubChem (CID 142996716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).