6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine

C17H17N7O2S — CID 133355275

IUPAC6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine
SMILESCOc1cc2nc(NCc3nc(-c4cccs4)n[nH]3)nc(N)c2cc1OC
InChIInChI=1S/C17H17N7O2S/c1-25-11-6-9-10(7-12(11)26-2)20-17(22-15(9)18)19-8-14-21-16(24-23-14)13-4-3-5-27-13/h3-7H,8H2,1-2H3,(H,21,23,24)(H3,18,19,20,22)
InChIKeyMLIIXRCOBKWLLL-UHFFFAOYSA-N
MW383.44 g/mol
LogP2.69
Rot. Bonds6

About 6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine

6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine (PubChem CID 133355275) has the molecular formula C17H17N7O2S and a molecular weight of 383.44 g/mol. Its IUPAC name is 6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine
PubChem CID133355275
Molecular FormulaC17H17N7O2S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Name6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine
SMILESCOc1cc2nc(NCc3nc(-c4cccs4)n[nH]3)nc(N)c2cc1OC
InChIInChI=1S/C17H17N7O2S/c1-25-11-6-9-10(7-12(11)26-2)20-17(22-15(9)18)19-8-14-21-16(24-23-14)13-4-3-5-27-13/h3-7H,8H2,1-2H3,(H,21,23,24)(H3,18,19,20,22)
InChIKeyMLIIXRCOBKWLLL-UHFFFAOYSA-N
XLogP2.69
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine with MolForge

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Related Compounds

N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 62732644
4-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 133293639
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]propan-2-amine
CID 62732833
5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 55090566
6,7-dimethoxy-2-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]quinazoline-2,4-diamine
CID 56557143
N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
CID 62734149
3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole
CID 55222065
4-(4-fluorophenyl)-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine
CID 133372541
2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile
CID 133355288
2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;2-chloro-6,7-dimethoxyquinazolin-4-amine;ethane-1,2-diamine
CID 158035672
5-(2-ethoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62735263
6-ethyl-2-pyridin-2-yl-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidin-4-amine
CID 133295366

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine?
The IUPAC name of 6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine (CID 133355275) is 6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine is COc1cc2nc(NCc3nc(-c4cccs4)n[nH]3)nc(N)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine?
The InChIKey is MLIIXRCOBKWLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2S/c1-25-11-6-9-10(7-12(11)26-2)20-17(22-15(9)18)19-8-14-21-16(24-23-14)13-4-3-5-27-13/h3-7H,8H2,1-2H3,(H,21,23,24)(H3,18,19,20,22).
What are the key properties of 6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine?
6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine has a molecular weight of 383.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 133355275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).