(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid

C18H19N5O3 — CID 135414601

IUPAC(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid
SMILESCc1ccc(N2/C(=N/c3nc(C)cc(C)n3)NC(=O)CC2C(=O)O)cc1
InChIInChI=1S/C18H19N5O3/c1-10-4-6-13(7-5-10)23-14(16(25)26)9-15(24)21-18(23)22-17-19-11(2)8-12(3)20-17/h4-8,14H,9H2,1-3H3,(H,25,26)(H,19,20,21,22,24)
InChIKeyPSRCUSDEKWVQGK-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.87
Rot. Bonds3

About (2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid

(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid (PubChem CID 135414601) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is (2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid
PubChem CID135414601
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid
SMILESCc1ccc(N2/C(=N/c3nc(C)cc(C)n3)NC(=O)CC2C(=O)O)cc1
InChIInChI=1S/C18H19N5O3/c1-10-4-6-13(7-5-10)23-14(16(25)26)9-15(24)21-18(23)22-17-19-11(2)8-12(3)20-17/h4-8,14H,9H2,1-3H3,(H,25,26)(H,19,20,21,22,24)
InChIKeyPSRCUSDEKWVQGK-UHFFFAOYSA-N
XLogP1.87
TPSA107.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid?
The IUPAC name of (2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid (CID 135414601) is (2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid.
What is the SMILES notation for (2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid?
The canonical SMILES for (2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid is Cc1ccc(N2/C(=N/c3nc(C)cc(C)n3)NC(=O)CC2C(=O)O)cc1.
What is the InChIKey of (2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid?
The InChIKey is PSRCUSDEKWVQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-10-4-6-13(7-5-10)23-14(16(25)26)9-15(24)21-18(23)22-17-19-11(2)8-12(3)20-17/h4-8,14H,9H2,1-3H3,(H,25,26)(H,19,20,21,22,24).
What are the key properties of (2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid?
(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid has a molecular weight of 353.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid is sourced from PubChem (CID 135414601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).