3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate

C33H38F3N6O6S+ — CID 144648979

IUPAC3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate
SMILESCOC=O.[H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)C(c2ccc(C#N)cc2C#CC[NH+](C)C)N1C(=O)NCCCS(C)=O
InChIInChI=1S/C31H33F3N6O4S.C2H4O2/c1-20-26(28(41)44-4)27(25-13-12-21(19-35)17-22(25)9-7-15-38(2)3)40(30(42)37-14-8-16-45(5)43)29(36)39(20)24-11-6-10-23(18-24)31(32,33)34;1-4-2-3/h6,10-13,17-18,27,36H,8,14-16H2,1-5H3,(H,37,42);2H,1H3/p+1/b36-29-;
InChIKeyGBCZSTWSYCHOIY-BLOFJABHSA-O
MW703.76 g/mol
LogP2.59
Rot. Bonds9

About 3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate

3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate (PubChem CID 144648979) has the molecular formula C33H38F3N6O6S+ and a molecular weight of 703.76 g/mol. Its IUPAC name is 3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate.

Molecular Properties

Compound Name3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate
PubChem CID144648979
Molecular FormulaC33H38F3N6O6S+
Molecular Weight703.76 g/mol
Exact Mass703.25
IUPAC Name3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate
SMILESCOC=O.[H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)C(c2ccc(C#N)cc2C#CC[NH+](C)C)N1C(=O)NCCCS(C)=O
InChIInChI=1S/C31H33F3N6O4S.C2H4O2/c1-20-26(28(41)44-4)27(25-13-12-21(19-35)17-22(25)9-7-15-38(2)3)40(30(42)37-14-8-16-45(5)43)29(36)39(20)24-11-6-10-23(18-24)31(32,33)34;1-4-2-3/h6,10-13,17-18,27,36H,8,14-16H2,1-5H3,(H,37,42);2H,1H3/p+1/b36-29-;
InChIKeyGBCZSTWSYCHOIY-BLOFJABHSA-O
XLogP2.59
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.76
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[3-(methylamino)propylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 144552650
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
methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690310
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
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 3-carbamoyl-4-[4-cyano-2-(methanesulfonamidomethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690334
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
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-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 162565845
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-[4-(4-methylmorpholin-4-ium-4-yl)butyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 144648887

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate?
The IUPAC name of 3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate (CID 144648979) is 3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate.
What is the SMILES notation for 3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate?
The canonical SMILES for 3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate is COC=O.[H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)C(c2ccc(C#N)cc2C#CC[NH+](C)C)N1C(=O)NCCCS(C)=O.
What is the InChIKey of 3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate?
The InChIKey is GBCZSTWSYCHOIY-BLOFJABHSA-O. The full InChI is InChI=1S/C31H33F3N6O4S.C2H4O2/c1-20-26(28(41)44-4)27(25-13-12-21(19-35)17-22(25)9-7-15-38(2)3)40(30(42)37-14-8-16-45(5)43)29(36)39(20)24-11-6-10-23(18-24)31(32,33)34;1-4-2-3/h6,10-13,17-18,27,36H,8,14-16H2,1-5H3,(H,37,42);2H,1H3/p+1/b36-29-;.
What are the key properties of 3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate?
3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate has a molecular weight of 703.76 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-2-[2-imino-5-methoxycarbonyl-6-methyl-3-(3-methylsulfinylpropylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]prop-2-ynyl-dimethylazanium;methyl formate is sourced from PubChem (CID 144648979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).