4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid

C10H11ClN4O3 — CID 79216895

IUPAC4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCOc1nc(Cl)nc(NC2C=CC(C(=O)O)C2)n1
InChIInChI=1S/C10H11ClN4O3/c1-18-10-14-8(11)13-9(15-10)12-6-3-2-5(4-6)7(16)17/h2-3,5-6H,4H2,1H3,(H,16,17)(H,12,13,14,15)
InChIKeyFUUBWNPRQITPRB-UHFFFAOYSA-N
MW270.68 g/mol
LogP0.97
Rot. Bonds4

About 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216895) has the molecular formula C10H11ClN4O3 and a molecular weight of 270.68 g/mol. Its IUPAC name is 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79216895
Molecular FormulaC10H11ClN4O3
Molecular Weight270.68 g/mol
Exact Mass270.05
IUPAC Name4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCOc1nc(Cl)nc(NC2C=CC(C(=O)O)C2)n1
InChIInChI=1S/C10H11ClN4O3/c1-18-10-14-8(11)13-9(15-10)12-6-3-2-5(4-6)7(16)17/h2-3,5-6H,4H2,1H3,(H,16,17)(H,12,13,14,15)
InChIKeyFUUBWNPRQITPRB-UHFFFAOYSA-N
XLogP0.97
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79216895) is 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid is COc1nc(Cl)nc(NC2C=CC(C(=O)O)C2)n1.
What is the InChIKey of 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is FUUBWNPRQITPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O3/c1-18-10-14-8(11)13-9(15-10)12-6-3-2-5(4-6)7(16)17/h2-3,5-6H,4H2,1H3,(H,16,17)(H,12,13,14,15).
What are the key properties of 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 270.68 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).