[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide

C18H22FN7 — CID 142996617

IUPAC[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide
SMILESCN(C#N)N1C=NC(Cn2ccnc2CC/C=C/C#N)=C(CCCF)C1
InChIInChI=1S/C18H22FN7/c1-24(14-21)26-12-16(6-5-8-19)17(23-15-26)13-25-11-10-22-18(25)7-3-2-4-9-20/h2,4,10-11,15H,3,5-8,12-13H2,1H3/b4-2+
InChIKeyBNOOQXDVSAHPPP-DUXPYHPUSA-N
MW355.42 g/mol
LogP2.57
Rot. Bonds9

About [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide

[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide (PubChem CID 142996617) has the molecular formula C18H22FN7 and a molecular weight of 355.42 g/mol. Its IUPAC name is [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide.

Molecular Properties

Compound Name[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide
PubChem CID142996617
Molecular FormulaC18H22FN7
Molecular Weight355.42 g/mol
Exact Mass355.19
IUPAC Name[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide
SMILESCN(C#N)N1C=NC(Cn2ccnc2CC/C=C/C#N)=C(CCCF)C1
InChIInChI=1S/C18H22FN7/c1-24(14-21)26-12-16(6-5-8-19)17(23-15-26)13-25-11-10-22-18(25)7-3-2-4-9-20/h2,4,10-11,15H,3,5-8,12-13H2,1H3/b4-2+
InChIKeyBNOOQXDVSAHPPP-DUXPYHPUSA-N
XLogP2.57
TPSA84.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

1-(6-Fluoro-2,4-dimethylcyclohexa-1,3-dien-1-yl)imidazole
CID 56976663
2-[3-[(2-Butyl-4-fluoroimidazol-1-yl)methyl]-6-[6-(tetrazol-5-ylidene)cyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]-1-hydroxypyridine
CID 67707134
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
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
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
2-(Cyclohexen-1-yl)-1-methylimidazole
CID 44195338
1,3-Ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium
CID 134838136
2-(6,6-Difluorocyclohexen-1-yl)-1-methylimidazole
CID 59005672
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

Frequently Asked Questions

What is the IUPAC name of [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide?
The IUPAC name of [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide (CID 142996617) is [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide.
What is the SMILES notation for [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide?
The canonical SMILES for [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide is CN(C#N)N1C=NC(Cn2ccnc2CC/C=C/C#N)=C(CCCF)C1.
What is the InChIKey of [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide?
The InChIKey is BNOOQXDVSAHPPP-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H22FN7/c1-24(14-21)26-12-16(6-5-8-19)17(23-15-26)13-25-11-10-22-18(25)7-3-2-4-9-20/h2,4,10-11,15H,3,5-8,12-13H2,1H3/b4-2+.
What are the key properties of [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide?
[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide has a molecular weight of 355.42 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide is sourced from PubChem (CID 142996617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).