2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide

C28H34F3N5 — CID 145056599

IUPAC2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1C1=NCC=C(c2ccc(CCc3ccc(CCCC)cc3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C28H34F3N5/c1-2-3-5-19-7-9-20(10-8-19)11-12-21-13-14-22(18-23(21)28(29,30)31)24-15-16-34-26(35-24)25-6-4-17-36(25)27(32)33/h7-10,13-15,18,25H,2-6,11-12,16-17H2,1H3,(H3,32,33)(H,34,35)
InChIKeyPIZYKCVQVRRWSF-UHFFFAOYSA-N
MW497.61 g/mol
LogP5.53
Rot. Bonds8

About 2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide

2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide (PubChem CID 145056599) has the molecular formula C28H34F3N5 and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
PubChem CID145056599
Molecular FormulaC28H34F3N5
Molecular Weight497.61 g/mol
Exact Mass497.28
IUPAC Name2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1C1=NCC=C(c2ccc(CCc3ccc(CCCC)cc3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C28H34F3N5/c1-2-3-5-19-7-9-20(10-8-19)11-12-21-13-14-22(18-23(21)28(29,30)31)24-15-16-34-26(35-24)25-6-4-17-36(25)27(32)33/h7-10,13-15,18,25H,2-6,11-12,16-17H2,1H3,(H3,32,33)(H,34,35)
InChIKeyPIZYKCVQVRRWSF-UHFFFAOYSA-N
XLogP5.53
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of 2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide (CID 145056599) is 2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1C1=NCC=C(c2ccc(CCc3ccc(CCCC)cc3)c(C(F)(F)F)c2)N1.
What is the InChIKey of 2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
The InChIKey is PIZYKCVQVRRWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5/c1-2-3-5-19-7-9-20(10-8-19)11-12-21-13-14-22(18-23(21)28(29,30)31)24-15-16-34-26(35-24)25-6-4-17-36(25)27(32)33/h7-10,13-15,18,25H,2-6,11-12,16-17H2,1H3,(H3,32,33)(H,34,35).
What are the key properties of 2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide has a molecular weight of 497.61 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 145056599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).