1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid

C10H13ClN4O3 — CID 102776654

IUPAC1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCOc1nc(Cl)nc(N2CCC(C)C2C(=O)O)n1
InChIInChI=1S/C10H13ClN4O3/c1-5-3-4-15(6(5)7(16)17)9-12-8(11)13-10(14-9)18-2/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyQJODMHIPLFHYPI-UHFFFAOYSA-N
MW272.69 g/mol
LogP0.83
Rot. Bonds3

About 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid

1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102776654) has the molecular formula C10H13ClN4O3 and a molecular weight of 272.69 g/mol. Its IUPAC name is 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102776654
Molecular FormulaC10H13ClN4O3
Molecular Weight272.69 g/mol
Exact Mass272.07
IUPAC Name1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCOc1nc(Cl)nc(N2CCC(C)C2C(=O)O)n1
InChIInChI=1S/C10H13ClN4O3/c1-5-3-4-15(6(5)7(16)17)9-12-8(11)13-10(14-9)18-2/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyQJODMHIPLFHYPI-UHFFFAOYSA-N
XLogP0.83
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)piperidine-2-carboxamide
CID 62858342
1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-N-methylpyrrolidine-2-carboxamide
CID 62858177
1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 63124102
ethyl 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)pyrrolidine-2-carboxylate
CID 62858505
[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidin-2-yl]methanol
CID 102786850
4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpiperazin-2-one
CID 63608002
1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)piperidine-2-carbaldehyde
CID 62858844
1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)piperidine-3-carboxamide
CID 62857822
2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-4,6-dimethoxy-1,3,5-triazine
CID 102785897
1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310124
1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone
CID 55124643
1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]ethanamine
CID 63595725

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid (CID 102776654) is 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid is COc1nc(Cl)nc(N2CCC(C)C2C(=O)O)n1.
What is the InChIKey of 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is QJODMHIPLFHYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O3/c1-5-3-4-15(6(5)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 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid?
1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 272.69 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102776654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).