3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium

C36H42F3N6O3+ — CID 144648855

IUPAC3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium
SMILES[H]/N=C1\N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](c2ccc(C#N)cc2CCC[N+](C)(C)C2=CCC3CCC(C2)C3)N1C(N)=O
InChIInChI=1S/C36H41F3N6O3/c1-22-31(33(46)48-4)32(44(35(42)47)34(41)43(22)28-9-5-8-27(20-28)36(37,38)39)30-15-13-25(21-40)18-26(30)7-6-16-45(2,3)29-14-12-23-10-11-24(17-23)19-29/h5,8-9,13-15,18,20,23-24,32,41H,6-7,10-12,16-17,19H2,1-4H3,(H-,42,47)/p+1/b41-34+/t23?,24?,32-/m1/s1
InChIKeyBLNOSJTXIITNDH-MGFVVVHNSA-O
MW663.77 g/mol
LogP7.00
Rot. Bonds8

About 3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium

3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium (PubChem CID 144648855) has the molecular formula C36H42F3N6O3+ and a molecular weight of 663.77 g/mol. Its IUPAC name is 3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium.

Molecular Properties

Compound Name3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium
PubChem CID144648855
Molecular FormulaC36H42F3N6O3+
Molecular Weight663.77 g/mol
Exact Mass663.33
IUPAC Name3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium
SMILES[H]/N=C1\N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](c2ccc(C#N)cc2CCC[N+](C)(C)C2=CCC3CCC(C2)C3)N1C(N)=O
InChIInChI=1S/C36H41F3N6O3/c1-22-31(33(46)48-4)32(44(35(42)47)34(41)43(22)28-9-5-8-27(20-28)36(37,38)39)30-15-13-25(21-40)18-26(30)7-6-16-45(2,3)29-14-12-23-10-11-24(17-23)19-29/h5,8-9,13-15,18,20,23-24,32,41H,6-7,10-12,16-17,19H2,1-4H3,(H-,42,47)/p+1/b41-34+/t23?,24?,32-/m1/s1
InChIKeyBLNOSJTXIITNDH-MGFVVVHNSA-O
XLogP7.00
TPSA123.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium with MolForge

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Related Compounds

methyl 4-[2-(3-bromopropyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690419
2-methylbutane;methyl 3-carbamoyl-4-[4-cyano-2-(3-sulfanylpropyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate;propane
CID 144974664
3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl-[2-(dimethylamino)-2-oxoethyl]-dimethylazanium;methyl formate
CID 144648897
2-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]ethyl-(2-hydroxyethyl)-dimethylazanium;methyl formate
CID 144648992
methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690310
methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 162612201
methyl (4R)-3-carbamoyl-4-[4-cyano-2-[4-(4-methylmorpholin-4-ium-4-yl)butyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 144648887
methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(3,5-dimethylpyridin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 134464352
methyl 3-carbamoyl-4-[4-cyano-2-(methanesulfonamidomethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690334
buta-1,3-diene;[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]methyl-bis(2-hydroxyethyl)-methylazanium;ethane
CID 144649038
methyl 3-carbamoyl-4-[4-cyano-2-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 123805149
methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[3-(methylamino)propylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 144552650

Frequently Asked Questions

What is the IUPAC name of 3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium?
The IUPAC name of 3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium (CID 144648855) is 3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium.
What is the SMILES notation for 3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium?
The canonical SMILES for 3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium is [H]/N=C1\N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](c2ccc(C#N)cc2CCC[N+](C)(C)C2=CCC3CCC(C2)C3)N1C(N)=O.
What is the InChIKey of 3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium?
The InChIKey is BLNOSJTXIITNDH-MGFVVVHNSA-O. The full InChI is InChI=1S/C36H41F3N6O3/c1-22-31(33(46)48-4)32(44(35(42)47)34(41)43(22)28-9-5-8-27(20-28)36(37,38)39)30-15-13-25(21-40)18-26(30)7-6-16-45(2,3)29-14-12-23-10-11-24(17-23)19-29/h5,8-9,13-15,18,20,23-24,32,41H,6-7,10-12,16-17,19H2,1-4H3,(H-,42,47)/p+1/b41-34+/t23?,24?,32-/m1/s1.
What are the key properties of 3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium?
3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium has a molecular weight of 663.77 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium is sourced from PubChem (CID 144648855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).