methyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate

C18H17N3O2 — CID 139207867

IUPACmethyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(C)cc2C)c2ccccc2n1
InChIInChI=1S/C18H17N3O2/c1-11-8-9-14(12(2)10-11)19-16-13-6-4-5-7-15(13)20-17(21-16)18(22)23-3/h4-10H,1-3H3,(H,19,20,21)
InChIKeyDZROAHQUQWLKHU-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.78
Rot. Bonds3

About methyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate

methyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate (PubChem CID 139207867) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate
PubChem CID139207867
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Namemethyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(C)cc2C)c2ccccc2n1
InChIInChI=1S/C18H17N3O2/c1-11-8-9-14(12(2)10-11)19-16-13-6-4-5-7-15(13)20-17(21-16)18(22)23-3/h4-10H,1-3H3,(H,19,20,21)
InChIKeyDZROAHQUQWLKHU-UHFFFAOYSA-N
XLogP3.78
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(2,4-dimethylanilino)quinazoline-2-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 4-(2,4-dimethylanilino)quinazoline-2-carboxylate?
The IUPAC name of methyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate (CID 139207867) is methyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate.
What is the SMILES notation for methyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate?
The canonical SMILES for methyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate is COC(=O)c1nc(Nc2ccc(C)cc2C)c2ccccc2n1.
What is the InChIKey of methyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate?
The InChIKey is DZROAHQUQWLKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-11-8-9-14(12(2)10-11)19-16-13-6-4-5-7-15(13)20-17(21-16)18(22)23-3/h4-10H,1-3H3,(H,19,20,21).
What are the key properties of methyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate?
methyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate is sourced from PubChem (CID 139207867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).