methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C29H25F3N6O5S — CID 162565845

IUPACmethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
SMILES[H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)C(c2ccc(C#N)cc2)N1C(=O)NCc1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C29H25F3N6O5S/c1-17-24(26(39)43-2)25(19-9-7-18(14-33)8-10-19)38(27(34)37(17)22-6-4-5-20(13-22)29(30,31)32)28(40)36-15-21-11-12-23(16-35-21)44(3,41)42/h4-13,16,25,34H,15H2,1-3H3,(H,36,40)/b34-27-
InChIKeyODYLHXMZZSVEEC-YLHCSOALSA-N
MW626.62 g/mol
LogP4.53
Rot. Bonds6

About methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 162565845) has the molecular formula C29H25F3N6O5S and a molecular weight of 626.62 g/mol. Its IUPAC name is methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
PubChem CID162565845
Molecular FormulaC29H25F3N6O5S
Molecular Weight626.62 g/mol
Exact Mass626.16
IUPAC Namemethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
SMILES[H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)C(c2ccc(C#N)cc2)N1C(=O)NCc1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C29H25F3N6O5S/c1-17-24(26(39)43-2)25(19-9-7-18(14-33)8-10-19)38(27(34)37(17)22-6-4-5-20(13-22)29(30,31)32)28(40)36-15-21-11-12-23(16-35-21)44(3,41)42/h4-13,16,25,34H,15H2,1-3H3,(H,36,40)/b34-27-
InChIKeyODYLHXMZZSVEEC-YLHCSOALSA-N
XLogP4.53
TPSA156.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.62
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate with MolForge

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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
methyl 5-(4-cyanophenyl)-7-methyl-2-[(5-methylsulfonyl-2-pyridinyl)methyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 71293458
4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 123957699
methyl 3-carbamoyl-4-[4-cyano-2-(methanesulfonamidomethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690334
methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 71293475
methyl 4-[2-(3-bromopropyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690419
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 (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 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690310
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
methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 71293440
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 162565845) is methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is [H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)C(c2ccc(C#N)cc2)N1C(=O)NCc1ccc(S(C)(=O)=O)cn1.
What is the InChIKey of methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The InChIKey is ODYLHXMZZSVEEC-YLHCSOALSA-N. The full InChI is InChI=1S/C29H25F3N6O5S/c1-17-24(26(39)43-2)25(19-9-7-18(14-33)8-10-19)38(27(34)37(17)22-6-4-5-20(13-22)29(30,31)32)28(40)36-15-21-11-12-23(16-35-21)44(3,41)42/h4-13,16,25,34H,15H2,1-3H3,(H,36,40)/b34-27-.
What are the key properties of methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 626.62 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 162565845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).