4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid

C22H18F3N5O3 — CID 123957699

IUPAC4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
SMILES[H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)O)C(c2ccc(C#N)cc2)N1C(=O)NC
InChIInChI=1S/C22H18F3N5O3/c1-12-17(19(31)32)18(14-8-6-13(11-26)7-9-14)30(21(33)28-2)20(27)29(12)16-5-3-4-15(10-16)22(23,24)25/h3-10,18,27H,1-2H3,(H,28,33)(H,31,32)/b27-20-
InChIKeyQLZFSBJZWPOOLM-OOAXWGSJSA-N
MW457.41 g/mol
LogP4.07
Rot. Bonds3

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

4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid (PubChem CID 123957699) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
PubChem CID123957699
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC Name4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
SMILES[H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)O)C(c2ccc(C#N)cc2)N1C(=O)NC
InChIInChI=1S/C22H18F3N5O3/c1-12-17(19(31)32)18(14-8-6-13(11-26)7-9-14)30(21(33)28-2)20(27)29(12)16-5-3-4-15(10-16)22(23,24)25/h3-10,18,27H,1-2H3,(H,28,33)(H,31,32)/b27-20-
InChIKeyQLZFSBJZWPOOLM-OOAXWGSJSA-N
XLogP4.07
TPSA120.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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
(4S)-4-(4-cyanophenyl)-3-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 68660058
methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[(5-methylsulfonyl-2-pyridinyl)methylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 162565845
3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid
CID 91457896
7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 76668933
5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 67558493
4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 90955596
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)-4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 59145668
3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile
CID 90854549
6-amino-4-(4-cyanophenyl)-2-methyl-5-(propan-2-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 71054326
4-[[(4R)-5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]benzoic acid
CID 11421256

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid (CID 123957699) is 4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid is [H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)O)C(c2ccc(C#N)cc2)N1C(=O)NC.
What is the InChIKey of 4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?
The InChIKey is QLZFSBJZWPOOLM-OOAXWGSJSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-12-17(19(31)32)18(14-8-6-13(11-26)7-9-14)30(21(33)28-2)20(27)29(12)16-5-3-4-15(10-16)22(23,24)25/h3-10,18,27H,1-2H3,(H,28,33)(H,31,32)/b27-20-.
What are the key properties of 4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?
4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid has a molecular weight of 457.41 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 123957699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).