6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide

C29H38F3N5 — CID 145056799

IUPAC6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide
SMILESCCCCc1ccc(CCc2ccc(C3=CCN=C(C4CCCN4C)N3)cc2C(F)(F)F)cc1.[H]/N=C/N
InChIInChI=1S/C28H34F3N3.CH4N2/c1-3-4-6-20-8-10-21(11-9-20)12-13-22-14-15-23(19-24(22)28(29,30)31)25-16-17-32-27(33-25)26-7-5-18-34(26)2;2-1-3/h8-11,14-16,19,26H,3-7,12-13,17-18H2,1-2H3,(H,32,33);1H,(H3,2,3)
InChIKeyHNVYNHMZEZCJDP-UHFFFAOYSA-N
MW513.65 g/mol
LogP5.82
Rot. Bonds8

About 6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide

6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide (PubChem CID 145056799) has the molecular formula C29H38F3N5 and a molecular weight of 513.65 g/mol. Its IUPAC name is 6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide.

Molecular Properties

Compound Name6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide
PubChem CID145056799
Molecular FormulaC29H38F3N5
Molecular Weight513.65 g/mol
Exact Mass513.31
IUPAC Name6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide
SMILESCCCCc1ccc(CCc2ccc(C3=CCN=C(C4CCCN4C)N3)cc2C(F)(F)F)cc1.[H]/N=C/N
InChIInChI=1S/C28H34F3N3.CH4N2/c1-3-4-6-20-8-10-21(11-9-20)12-13-22-14-15-23(19-24(22)28(29,30)31)25-16-17-32-27(33-25)26-7-5-18-34(26)2;2-1-3/h8-11,14-16,19,26H,3-7,12-13,17-18H2,1-2H3,(H,32,33);1H,(H3,2,3)
InChIKeyHNVYNHMZEZCJDP-UHFFFAOYSA-N
XLogP5.82
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole
CID 11188163
N-[4,5-dihydro-1H-imidazol-2-yl-(2,3-dimethylphenyl)methyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 19889652
N-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 20370788
(4S,5R)-4,5-diphenyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1H-imidazole
CID 68565712
(4R,5S)-4,5-diphenyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1H-imidazole
CID 68565715
4,5-diphenyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1H-imidazole
CID 68565716
(4S,5R)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole
CID 68565743
4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole
CID 68565746
(4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(2-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole
CID 68568775
(4R,5S)-4,5-bis(3-fluorophenyl)-2-[2-(2-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole
CID 68568777
4,5-bis(3-fluorophenyl)-2-[2-(2-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole
CID 68568780
N-cyclopentyl-5-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dihydro-2H-pyrazin-6-amine
CID 71162006

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide?
The IUPAC name of 6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide (CID 145056799) is 6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide.
What is the SMILES notation for 6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide?
The canonical SMILES for 6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide is CCCCc1ccc(CCc2ccc(C3=CCN=C(C4CCCN4C)N3)cc2C(F)(F)F)cc1.[H]/N=C/N.
What is the InChIKey of 6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide?
The InChIKey is HNVYNHMZEZCJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3.CH4N2/c1-3-4-6-20-8-10-21(11-9-20)12-13-22-14-15-23(19-24(22)28(29,30)31)25-16-17-32-27(33-25)26-7-5-18-34(26)2;2-1-3/h8-11,14-16,19,26H,3-7,12-13,17-18H2,1-2H3,(H,32,33);1H,(H3,2,3).
What are the key properties of 6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide?
6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide has a molecular weight of 513.65 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-(1-methylpyrrolidin-2-yl)-1,4-dihydropyrimidine;methanimidamide is sourced from PubChem (CID 145056799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).