2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide

C20H19ClN6O2 — CID 137301013

IUPAC2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C20H19ClN6O2/c1-2-9-26(19(28)12-27-17-6-4-3-5-15(17)24-25-27)11-18-22-16-10-13(21)7-8-14(16)20(29)23-18/h3-8,10H,2,9,11-12H2,1H3,(H,22,23,29)
InChIKeyVYQCLDTWFUTFSX-UHFFFAOYSA-N
MW410.87 g/mol
LogP2.76
Rot. Bonds6

About 2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide

2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide (PubChem CID 137301013) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide
PubChem CID137301013
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C20H19ClN6O2/c1-2-9-26(19(28)12-27-17-6-4-3-5-15(17)24-25-27)11-18-22-16-10-13(21)7-8-14(16)20(29)23-18/h3-8,10H,2,9,11-12H2,1H3,(H,22,23,29)
InChIKeyVYQCLDTWFUTFSX-UHFFFAOYSA-N
XLogP2.76
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide (CID 137301013) is 2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide is CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide?
The InChIKey is VYQCLDTWFUTFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-2-9-26(19(28)12-27-17-6-4-3-5-15(17)24-25-27)11-18-22-16-10-13(21)7-8-14(16)20(29)23-18/h3-8,10H,2,9,11-12H2,1H3,(H,22,23,29).
What are the key properties of 2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide?
2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide has a molecular weight of 410.87 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide is sourced from PubChem (CID 137301013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).