1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H20ClN7O2 — CID 135886996

IUPAC1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)Cc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C22H20ClN7O2/c1-3-29(11-18-24-16-10-13(23)8-9-14(16)20(31)25-18)12-19-26-27-22-28(2)21(32)15-6-4-5-7-17(15)30(19)22/h4-10H,3,11-12H2,1-2H3,(H,24,25,31)
InChIKeyCMUAEMMHLGXREA-UHFFFAOYSA-N
MW449.90 g/mol
LogP2.49
Rot. Bonds5

About 1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 135886996) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is 1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID135886996
Molecular FormulaC22H20ClN7O2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC Name1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)Cc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C22H20ClN7O2/c1-3-29(11-18-24-16-10-13(23)8-9-14(16)20(31)25-18)12-19-26-27-22-28(2)21(32)15-6-4-5-7-17(15)30(19)22/h4-10H,3,11-12H2,1-2H3,(H,24,25,31)
InChIKeyCMUAEMMHLGXREA-UHFFFAOYSA-N
XLogP2.49
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[benzyl(ethyl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18087361
3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile
CID 167913239
2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135670630
7-chloro-2-[[ethyl(quinolin-8-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135875268
1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55868235
2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
CID 135808290
2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 135550205
1-(aminomethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94830242
1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18087943
1-[[ethyl-[1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51120142
1-[[ethyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94468152
2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 135512409

Frequently Asked Questions

What is the IUPAC name of 1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 135886996) is 1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)Cc1nnc2n(C)c(=O)c3ccccc3n12.
What is the InChIKey of 1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is CMUAEMMHLGXREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c1-3-29(11-18-24-16-10-13(23)8-9-14(16)20(31)25-18)12-19-26-27-22-28(2)21(32)15-6-4-5-7-17(15)30(19)22/h4-10H,3,11-12H2,1-2H3,(H,24,25,31).
What are the key properties of 1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 449.90 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 135886996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).