4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid

C10H13ClN4O4 — CID 66235162

IUPAC4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid
SMILESCOc1nc(Cl)nc(N(C)C2COCC2C(=O)O)n1
InChIInChI=1S/C10H13ClN4O4/c1-15(6-4-19-3-5(6)7(16)17)9-12-8(11)13-10(14-9)18-2/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyUPHUYNZCGMISEL-UHFFFAOYSA-N
MW288.69 g/mol
LogP0.07
Rot. Bonds4

About 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid

4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid (PubChem CID 66235162) has the molecular formula C10H13ClN4O4 and a molecular weight of 288.69 g/mol. Its IUPAC name is 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid
PubChem CID66235162
Molecular FormulaC10H13ClN4O4
Molecular Weight288.69 g/mol
Exact Mass288.06
IUPAC Name4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid
SMILESCOc1nc(Cl)nc(N(C)C2COCC2C(=O)O)n1
InChIInChI=1S/C10H13ClN4O4/c1-15(6-4-19-3-5(6)7(16)17)9-12-8(11)13-10(14-9)18-2/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyUPHUYNZCGMISEL-UHFFFAOYSA-N
XLogP0.07
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-N-methylacetamide
CID 132541293
4-chloro-N-cyclohexyl-6-methoxy-N-methyl-1,3,5-triazin-2-amine
CID 62857510
4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
CID 115321251
4-[methyl(1,3,4-thiadiazol-2-yl)amino]oxolane-3-carboxylic acid
CID 66236176
4-[(2,5-dichlorothiophene-3-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 107959663
4-[[2-(4-methoxyphenyl)acetyl]-methylamino]oxolane-3-carboxylic acid
CID 66238179
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-cyclopropylamino]propanoic acid
CID 62857798
4-[(2-chlorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237823
4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66265714
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236406
4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
CID 66238193
4-[methyl(7H-purin-6-yl)amino]oxolane-3-carboxylic acid
CID 66237387

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid (CID 66235162) is 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid is COc1nc(Cl)nc(N(C)C2COCC2C(=O)O)n1.
What is the InChIKey of 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid?
The InChIKey is UPHUYNZCGMISEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O4/c1-15(6-4-19-3-5(6)7(16)17)9-12-8(11)13-10(14-9)18-2/h5-6H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid?
4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid has a molecular weight of 288.69 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66235162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).