2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide

C22H18Cl2N6O2 — CID 139231771

IUPAC2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(Cn1cc(Cn2c(C3CC3)nc3ccc(Cl)cc3c2=O)nn1)Nc1cccc(Cl)c1
InChIInChI=1S/C22H18Cl2N6O2/c23-14-2-1-3-16(8-14)25-20(31)12-29-10-17(27-28-29)11-30-21(13-4-5-13)26-19-7-6-15(24)9-18(19)22(30)32/h1-3,6-10,13H,4-5,11-12H2,(H,25,31)
InChIKeyUDGCBJYBGOBPPP-UHFFFAOYSA-N
MW469.33 g/mol
LogP3.86
Rot. Bonds6

About 2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide

2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 139231771) has the molecular formula C22H18Cl2N6O2 and a molecular weight of 469.33 g/mol. Its IUPAC name is 2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide
PubChem CID139231771
Molecular FormulaC22H18Cl2N6O2
Molecular Weight469.33 g/mol
Exact Mass468.09
IUPAC Name2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(Cn1cc(Cn2c(C3CC3)nc3ccc(Cl)cc3c2=O)nn1)Nc1cccc(Cl)c1
InChIInChI=1S/C22H18Cl2N6O2/c23-14-2-1-3-16(8-14)25-20(31)12-29-10-17(27-28-29)11-30-21(13-4-5-13)26-19-7-6-15(24)9-18(19)22(30)32/h1-3,6-10,13H,4-5,11-12H2,(H,25,31)
InChIKeyUDGCBJYBGOBPPP-UHFFFAOYSA-N
XLogP3.86
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide (CID 139231771) is 2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide is O=C(Cn1cc(Cn2c(C3CC3)nc3ccc(Cl)cc3c2=O)nn1)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is UDGCBJYBGOBPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N6O2/c23-14-2-1-3-16(8-14)25-20(31)12-29-10-17(27-28-29)11-30-21(13-4-5-13)26-19-7-6-15(24)9-18(19)22(30)32/h1-3,6-10,13H,4-5,11-12H2,(H,25,31).
What are the key properties of 2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide?
2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 469.33 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-2-cyclopropyl-4-oxoquinazolin-3-yl)methyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 139231771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).