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

C21H19ClN6O2 — CID 135894303

IUPAC3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide
SMILESNCCC(=O)NC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIInChI=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)
InChIKeyDEVQUNLMSSZVOY-UHFFFAOYSA-N
MW422.88 g/mol
LogP2.52
Rot. Bonds6

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 Name3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide
PubChem CID135894303
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide
SMILESNCCC(=O)NC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIInChI=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)
InChIKeyDEVQUNLMSSZVOY-UHFFFAOYSA-N
XLogP2.52
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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).