N-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine

C21H20ClFN6 — CID 129213719

IUPACN-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine
SMILESC=N/C=C\c1nc(-c2cnc(N3CCCC3)nc2)n(-c2ccc(Cl)cc2F)c1C
InChIInChI=1S/C21H20ClFN6/c1-14-18(7-8-24-2)27-20(29(14)19-6-5-16(22)11-17(19)23)15-12-25-21(26-13-15)28-9-3-4-10-28/h5-8,11-13H,2-4,9-10H2,1H3/b8-7-
InChIKeyIGTARHRPQNKAIM-FPLPWBNLSA-N
MW410.88 g/mol
LogP4.70
Rot. Bonds5

About N-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine

N-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine (PubChem CID 129213719) has the molecular formula C21H20ClFN6 and a molecular weight of 410.88 g/mol. Its IUPAC name is N-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine.

Molecular Properties

Compound NameN-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine
PubChem CID129213719
Molecular FormulaC21H20ClFN6
Molecular Weight410.88 g/mol
Exact Mass410.14
IUPAC NameN-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine
SMILESC=N/C=C\c1nc(-c2cnc(N3CCCC3)nc2)n(-c2ccc(Cl)cc2F)c1C
InChIInChI=1S/C21H20ClFN6/c1-14-18(7-8-24-2)27-20(29(14)19-6-5-16(22)11-17(19)23)15-12-25-21(26-13-15)28-9-3-4-10-28/h5-8,11-13H,2-4,9-10H2,1H3/b8-7-
InChIKeyIGTARHRPQNKAIM-FPLPWBNLSA-N
XLogP4.70
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Midazolam
CID 4192
Midazolam Hydrochloride
CID 43032
Basimglurant
CID 11438771
4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine
CID 2766552
2,4-Disubstituted Pyrimidine 2i
CID 5329422
Imidazo[1,2-a]pyridine deriv. 1d
CID 6539021
Gsk1331258
CID 46190877
3-(3-Chlorophenyl)-N-{2-[2-(1h-Imidazol-1-Yl)pyrimidin-4-Yl]ethyl}propan-1-Amine
CID 118656319
6-Chloro-1-cyclopropyl-5-fluoro-2-(5-fluoro-3-pyridinyl)benzimidazole
CID 56645967
6-Chloro-1-cyclopropyl-5-fluoro-2-pyridin-3-ylbenzimidazole
CID 56645969
5-chloro-2-(6-chloro-3-pyridinyl)-1-methyl-1H-1,3-benzimidazole
CID 1473378
2-chloro-5-[(2-methyl-1H-imidazol-1-yl)methyl]pyridine
CID 3835786

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine?
The IUPAC name of N-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine (CID 129213719) is N-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine.
What is the SMILES notation for N-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine?
The canonical SMILES for N-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine is C=N/C=C\c1nc(-c2cnc(N3CCCC3)nc2)n(-c2ccc(Cl)cc2F)c1C.
What is the InChIKey of N-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine?
The InChIKey is IGTARHRPQNKAIM-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H20ClFN6/c1-14-18(7-8-24-2)27-20(29(14)19-6-5-16(22)11-17(19)23)15-12-25-21(26-13-15)28-9-3-4-10-28/h5-8,11-13H,2-4,9-10H2,1H3/b8-7-.
What are the key properties of N-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine?
N-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine has a molecular weight of 410.88 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[1-(4-chloro-2-fluorophenyl)-5-methyl-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazol-4-yl]ethenyl]methanimine is sourced from PubChem (CID 129213719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).