methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate

C20H15N7O2S — CID 67606874

IUPACmethyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1nccs1)n2-c1ccc2c(N)nc(N)nc2c1
InChIInChI=1S/C20H15N7O2S/c1-29-19(28)10-2-5-15-14(8-10)24-17(18-23-6-7-30-18)27(15)11-3-4-12-13(9-11)25-20(22)26-16(12)21/h2-9H,1H3,(H4,21,22,25,26)
InChIKeyMLRYLGRISSFLSZ-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.04
Rot. Bonds3

About methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate

methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate (PubChem CID 67606874) has the molecular formula C20H15N7O2S and a molecular weight of 417.45 g/mol. Its IUPAC name is methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate
PubChem CID67606874
Molecular FormulaC20H15N7O2S
Molecular Weight417.45 g/mol
Exact Mass417.10
IUPAC Namemethyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1nccs1)n2-c1ccc2c(N)nc(N)nc2c1
InChIInChI=1S/C20H15N7O2S/c1-29-19(28)10-2-5-15-14(8-10)24-17(18-23-6-7-30-18)27(15)11-3-4-12-13(9-11)25-20(22)26-16(12)21/h2-9H,1H3,(H4,21,22,25,26)
InChIKeyMLRYLGRISSFLSZ-UHFFFAOYSA-N
XLogP3.04
TPSA134.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate (CID 67606874) is methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1nccs1)n2-c1ccc2c(N)nc(N)nc2c1.
What is the InChIKey of methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate?
The InChIKey is MLRYLGRISSFLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O2S/c1-29-19(28)10-2-5-15-14(8-10)24-17(18-23-6-7-30-18)27(15)11-3-4-12-13(9-11)25-20(22)26-16(12)21/h2-9H,1H3,(H4,21,22,25,26).
What are the key properties of methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate?
methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate has a molecular weight of 417.45 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4-diaminoquinazolin-7-yl)-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylate is sourced from PubChem (CID 67606874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).