(2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid

C18H16F3N5O3 — CID 135609030

IUPAC(2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid
SMILESCc1cc(C)nc(/N=C2\NC(=O)C[C@@H](C(=O)O)N2c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H16F3N5O3/c1-9-6-10(2)23-16(22-9)25-17-24-14(27)8-13(15(28)29)26(17)12-5-3-4-11(7-12)18(19,20)21/h3-7,13H,8H2,1-2H3,(H,28,29)(H,22,23,24,25,27)/t13-/m0/s1
InChIKeyJOKLUINWQXDZLH-ZDUSSCGKSA-N
MW407.35 g/mol
LogP2.58
Rot. Bonds3

About (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid

(2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid (PubChem CID 135609030) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid.

Molecular Properties

Compound Name(2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid
PubChem CID135609030
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name(2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid
SMILESCc1cc(C)nc(/N=C2\NC(=O)C[C@@H](C(=O)O)N2c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H16F3N5O3/c1-9-6-10(2)23-16(22-9)25-17-24-14(27)8-13(15(28)29)26(17)12-5-3-4-11(7-12)18(19,20)21/h3-7,13H,8H2,1-2H3,(H,28,29)(H,22,23,24,25,27)/t13-/m0/s1
InChIKeyJOKLUINWQXDZLH-ZDUSSCGKSA-N
XLogP2.58
TPSA107.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid
CID 135608980
(2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid
CID 135976701
5-oxo-4-[3-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid
CID 115060460
(5-methylpyrazin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42965297
5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 121229069
(3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
CID 95657292
5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
CID 75358007
4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
CID 133302857
6-methyl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-2H-pyrazine-3,5-dione
CID 151183907
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine
CID 171334508
1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 70001899

Frequently Asked Questions

What is the IUPAC name of (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid?
The IUPAC name of (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid (CID 135609030) is (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid.
What is the SMILES notation for (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid?
The canonical SMILES for (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid is Cc1cc(C)nc(/N=C2\NC(=O)C[C@@H](C(=O)O)N2c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid?
The InChIKey is JOKLUINWQXDZLH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-9-6-10(2)23-16(22-9)25-17-24-14(27)8-13(15(28)29)26(17)12-5-3-4-11(7-12)18(19,20)21/h3-7,13H,8H2,1-2H3,(H,28,29)(H,22,23,24,25,27)/t13-/m0/s1.
What are the key properties of (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid?
(2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid has a molecular weight of 407.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4-carboxylic acid is sourced from PubChem (CID 135609030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).