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

C33H41F3N7O6+ — CID 144648897

IUPAC3-[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
SMILESCOC=O.[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)CC(=O)N(C)C)N1C(N)=O
InChIInChI=1S/C31H36F3N7O4.C2H4O2/c1-19-26(28(43)45-6)27(40(30(37)44)29(36)39(19)23-11-7-10-22(16-23)31(32,33)34)24-13-12-20(17-35)15-21(24)9-8-14-41(4,5)18-25(42)38(2)3;1-4-2-3/h7,10-13,15-16,27,36H,8-9,14,18H2,1-6H3,(H-,37,44);2H,1H3/p+1/b36-29-;/t27-;/m1./s1
InChIKeyWCJCHEQEQPKMAC-DBPCDMRCSA-O
MW688.73 g/mol
LogP3.79
Rot. Bonds10

About 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

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 (PubChem CID 144648897) has the molecular formula C33H41F3N7O6+ and a molecular weight of 688.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID144648897
Molecular FormulaC33H41F3N7O6+
Molecular Weight688.73 g/mol
Exact Mass688.31
IUPAC Name3-[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
SMILESCOC=O.[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)CC(=O)N(C)C)N1C(N)=O
InChIInChI=1S/C31H36F3N7O4.C2H4O2/c1-19-26(28(43)45-6)27(40(30(37)44)29(36)39(19)23-11-7-10-22(16-23)31(32,33)34)24-13-12-20(17-35)15-21(24)9-8-14-41(4,5)18-25(42)38(2)3;1-4-2-3/h7,10-13,15-16,27,36H,8-9,14,18H2,1-6H3,(H-,37,44);2H,1H3/p+1/b36-29-;/t27-;/m1./s1
InChIKeyWCJCHEQEQPKMAC-DBPCDMRCSA-O
XLogP3.79
TPSA170.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.73
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(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
methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690310
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
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
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 (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 3-carbamoyl-4-[4-cyano-2-(methanesulfonamidomethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690334
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
3-[5-cyano-2-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;formic acid
CID 90217617

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC=O.[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)CC(=O)N(C)C)N1C(N)=O.
What is the InChIKey of 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?
The InChIKey is WCJCHEQEQPKMAC-DBPCDMRCSA-O. The full InChI is InChI=1S/C31H36F3N7O4.C2H4O2/c1-19-26(28(43)45-6)27(40(30(37)44)29(36)39(19)23-11-7-10-22(16-23)31(32,33)34)24-13-12-20(17-35)15-21(24)9-8-14-41(4,5)18-25(42)38(2)3;1-4-2-3/h7,10-13,15-16,27,36H,8-9,14,18H2,1-6H3,(H-,37,44);2H,1H3/p+1/b36-29-;/t27-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 688.73 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144648897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).