3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide

C21H19ClN6O2 — CID 135894303

About 3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide

3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide (PubChem CID 135894303) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide
• PubChem CID: 135894303
• Molecular Formula: C21H19ClN6O2
• Molecular Weight: 422.88 g/mol
• Exact Mass: 422.13
• IUPAC Name: 3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide
• SMILES: NCCC(=O)NC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
• InChI: InChI=1S/C21H19ClN6O2/c22-15-4-1-12(2-5-15)19(27-18(29)7-8-23)20-26-17-6-3-13(14-10-24-25-11-14)9-16(17)21(30)28-20/h1-6,9-11,19H,7-8,23H2,(H,24,25)(H,27,29)(H,26,28,30)
• InChIKey: DEVQUNLMSSZVOY-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 129.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.88
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide?

The IUPAC name of 3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide (CID 135894303) is 3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide.

What is the SMILES notation for 3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide?

The canonical SMILES for 3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide is NCCC(=O)NC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1.

What is the InChIKey of 3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide?

The InChIKey is DEVQUNLMSSZVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c22-15-4-1-12(2-5-15)19(27-18(29)7-8-23)20-26-17-6-3-13(14-10-24-25-11-14)9-16(17)21(30)28-20/h1-6,9-11,19H,7-8,23H2,(H,24,25)(H,27,29)(H,26,28,30).

What are the key properties of 3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide?

3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide has a molecular weight of 422.88 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide is sourced from PubChem (CID 135894303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).