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

C17H15ClFN5O3 — CID 135608980

IUPAC(2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid
SMILESCc1cc(C)nc(/N=C2\NC(=O)C[C@H](C(=O)O)N2c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H15ClFN5O3/c1-8-5-9(2)21-16(20-8)23-17-22-14(25)7-13(15(26)27)24(17)10-3-4-12(19)11(18)6-10/h3-6,13H,7H2,1-2H3,(H,26,27)(H,20,21,22,23,25)/t13-/m1/s1
InChIKeyUVFYJPLHWMSETR-CYBMUJFWSA-N
MW391.79 g/mol
LogP2.35
Rot. Bonds3

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

(2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid (PubChem CID 135608980) has the molecular formula C17H15ClFN5O3 and a molecular weight of 391.79 g/mol. Its IUPAC name is (2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid.

Molecular Properties

Compound Name(2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid
PubChem CID135608980
Molecular FormulaC17H15ClFN5O3
Molecular Weight391.79 g/mol
Exact Mass391.08
IUPAC Name(2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid
SMILESCc1cc(C)nc(/N=C2\NC(=O)C[C@H](C(=O)O)N2c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H15ClFN5O3/c1-8-5-9(2)21-16(20-8)23-17-22-14(25)7-13(15(26)27)24(17)10-3-4-12(19)11(18)6-10/h3-6,13H,7H2,1-2H3,(H,26,27)(H,20,21,22,23,25)/t13-/m1/s1
InChIKeyUVFYJPLHWMSETR-CYBMUJFWSA-N
XLogP2.35
TPSA107.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid?
The IUPAC name of (2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid (CID 135608980) is (2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid.
What is the SMILES notation for (2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid?
The canonical SMILES for (2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid is Cc1cc(C)nc(/N=C2\NC(=O)C[C@H](C(=O)O)N2c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of (2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid?
The InChIKey is UVFYJPLHWMSETR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15ClFN5O3/c1-8-5-9(2)21-16(20-8)23-17-22-14(25)7-13(15(26)27)24(17)10-3-4-12(19)11(18)6-10/h3-6,13H,7H2,1-2H3,(H,26,27)(H,20,21,22,23,25)/t13-/m1/s1.
What are the key properties of (2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid?
(2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid has a molecular weight of 391.79 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R)-3-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)imino-6-oxo-1,3-diazinane-4-carboxylic acid is sourced from PubChem (CID 135608980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).