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

C30H36F3N6O6+ — CID 144648992

IUPAC2-[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
SMILESCOC=O.[H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](c2ccc(C#N)cc2CC[N+](C)(C)CCO)N1C(N)=O
InChIInChI=1S/C28H31F3N6O4.C2H4O2/c1-17-23(25(39)41-4)24(22-9-8-18(16-32)14-19(22)10-11-37(2,3)12-13-38)36(27(34)40)26(33)35(17)21-7-5-6-20(15-21)28(29,30)31;1-4-2-3/h5-9,14-15,24,33,38H,10-13H2,1-4H3,(H-,34,40);2H,1H3/p+1/b33-26-;/t24-;/m1./s1
InChIKeyNEKYRBXLUAMEES-VJUVMQNWSA-O
MW633.65 g/mol
LogP3.30
Rot. Bonds9

About 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

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 (PubChem CID 144648992) has the molecular formula C30H36F3N6O6+ and a molecular weight of 633.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID144648992
Molecular FormulaC30H36F3N6O6+
Molecular Weight633.65 g/mol
Exact Mass633.26
IUPAC Name2-[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
SMILESCOC=O.[H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](c2ccc(C#N)cc2CC[N+](C)(C)CCO)N1C(N)=O
InChIInChI=1S/C28H31F3N6O4.C2H4O2/c1-17-23(25(39)41-4)24(22-9-8-18(16-32)14-19(22)10-11-37(2,3)12-13-38)36(27(34)40)26(33)35(17)21-7-5-6-20(15-21)28(29,30)31;1-4-2-3/h5-9,14-15,24,33,38H,10-13H2,1-4H3,(H-,34,40);2H,1H3/p+1/b33-26-;/t24-;/m1./s1
InChIKeyNEKYRBXLUAMEES-VJUVMQNWSA-O
XLogP3.30
TPSA170.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.65
LogP ≤ 53.30
H-Bond Donors ≤ 53
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

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
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 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
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 (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 3-carbamoyl-4-[4-cyano-2-(methanesulfonamidomethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690334
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-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-[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-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 123805149
(4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
CID 166690425

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC=O.[H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](c2ccc(C#N)cc2CC[N+](C)(C)CCO)N1C(N)=O.
What is the InChIKey of 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?
The InChIKey is NEKYRBXLUAMEES-VJUVMQNWSA-O. The full InChI is InChI=1S/C28H31F3N6O4.C2H4O2/c1-17-23(25(39)41-4)24(22-9-8-18(16-32)14-19(22)10-11-37(2,3)12-13-38)36(27(34)40)26(33)35(17)21-7-5-6-20(15-21)28(29,30)31;1-4-2-3/h5-9,14-15,24,33,38H,10-13H2,1-4H3,(H-,34,40);2H,1H3/p+1/b33-26-;/t24-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 633.65 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144648992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).