N-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane

C27H49FN8 — CID 142996737

IUPACN-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane
SMILESCC.CC/C=C\N=C\CF.CCCCC1=C(Cn2ccnc2C)N=CN(N/C(=N/C)N(C)CCC)C1
InChIInChI=1S/C19H33N7.C6H10FN.C2H6/c1-6-8-9-17-13-26(23-19(20-4)24(5)11-7-2)15-22-18(17)14-25-12-10-21-16(25)3;1-2-3-5-8-6-4-7;1-2/h10,12,15H,6-9,11,13-14H2,1-5H3,(H,20,23);3,5-6H,2,4H2,1H3;1-2H3/b;5-3-,8-6+;
InChIKeyWCSQVRSQFQZVIF-QTXSTPSBSA-N
MW504.74 g/mol
LogP5.79
Rot. Bonds11

About N-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane

N-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane (PubChem CID 142996737) has the molecular formula C27H49FN8 and a molecular weight of 504.74 g/mol. Its IUPAC name is N-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane.

Molecular Properties

Compound NameN-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane
PubChem CID142996737
Molecular FormulaC27H49FN8
Molecular Weight504.74 g/mol
Exact Mass504.41
IUPAC NameN-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane
SMILESCC.CC/C=C\N=C\CF.CCCCC1=C(Cn2ccnc2C)N=CN(N/C(=N/C)N(C)CCC)C1
InChIInChI=1S/C19H33N7.C6H10FN.C2H6/c1-6-8-9-17-13-26(23-19(20-4)24(5)11-7-2)15-22-18(17)14-25-12-10-21-16(25)3;1-2-3-5-8-6-4-7;1-2/h10,12,15H,6-9,11,13-14H2,1-5H3,(H,20,23);3,5-6H,2,4H2,1H3;1-2H3/b;5-3-,8-6+;
InChIKeyWCSQVRSQFQZVIF-QTXSTPSBSA-N
XLogP5.79
TPSA73.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.74
LogP ≤ 55.79
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'}

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Related Compounds

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
azane;2-(3-imidazol-1-ylpropyl)-1H-pyrazolo[1,5-a]pyridin-2-amine
CID 67181928
N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine
CID 138722879
N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-propylimidazol-2-yl)methyl]butane-1,4-diamine
CID 138723019
N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide
CID 142996601

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane?
The IUPAC name of N-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane (CID 142996737) is N-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane.
What is the SMILES notation for N-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane?
The canonical SMILES for N-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane is CC.CC/C=C\N=C\CF.CCCCC1=C(Cn2ccnc2C)N=CN(N/C(=N/C)N(C)CCC)C1.
What is the InChIKey of N-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane?
The InChIKey is WCSQVRSQFQZVIF-QTXSTPSBSA-N. The full InChI is InChI=1S/C19H33N7.C6H10FN.C2H6/c1-6-8-9-17-13-26(23-19(20-4)24(5)11-7-2)15-22-18(17)14-25-12-10-21-16(25)3;1-2-3-5-8-6-4-7;1-2/h10,12,15H,6-9,11,13-14H2,1-5H3,(H,20,23);3,5-6H,2,4H2,1H3;1-2H3/b;5-3-,8-6+;.
What are the key properties of N-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane?
N-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane has a molecular weight of 504.74 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-but-1-enyl]-2-fluoroethanimine;3-[5-butyl-6-[(2-methylimidazol-1-yl)methyl]-4H-pyrimidin-3-yl]-1,2-dimethyl-1-propylguanidine;ethane is sourced from PubChem (CID 142996737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).