6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H16N4O3 — CID 4875508

IUPAC6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NNc1ncnc2ccccc12
InChIInChI=1S/C16H16N4O3/c21-15(10-5-1-2-6-11(10)16(22)23)20-19-14-12-7-3-4-8-13(12)17-9-18-14/h1-4,7-11H,5-6H2,(H,20,21)(H,22,23)(H,17,18,19)
InChIKeyARBSLLIACCCKSF-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.74
Rot. Bonds4

About 6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 4875508) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID4875508
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NNc1ncnc2ccccc12
InChIInChI=1S/C16H16N4O3/c21-15(10-5-1-2-6-11(10)16(22)23)20-19-14-12-7-3-4-8-13(12)17-9-18-14/h1-4,7-11H,5-6H2,(H,20,21)(H,22,23)(H,17,18,19)
InChIKeyARBSLLIACCCKSF-UHFFFAOYSA-N
XLogP1.74
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-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 6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 4875508) is 6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NNc1ncnc2ccccc12.
What is the InChIKey of 6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ARBSLLIACCCKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c21-15(10-5-1-2-6-11(10)16(22)23)20-19-14-12-7-3-4-8-13(12)17-9-18-14/h1-4,7-11H,5-6H2,(H,20,21)(H,22,23)(H,17,18,19).
What are the key properties of 6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4875508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).