4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one

C18H20N6OS — CID 91961759

IUPAC4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one
SMILESCc1ccc2nc(Nc3ncnc4c3NC(=O)C(CC(C)C)N4)sc2c1
InChIInChI=1S/C18H20N6OS/c1-9(2)6-12-17(25)23-14-15(21-12)19-8-20-16(14)24-18-22-11-5-4-10(3)7-13(11)26-18/h4-5,7-9,12H,6H2,1-3H3,(H,23,25)(H2,19,20,21,22,24)
InChIKeyTZXYIVOZZAOYIJ-UHFFFAOYSA-N
MW368.47 g/mol
LogP3.92
Rot. Bonds4

About 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one

4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one (PubChem CID 91961759) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one.

Molecular Properties

Compound Name4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one
PubChem CID91961759
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one
SMILESCc1ccc2nc(Nc3ncnc4c3NC(=O)C(CC(C)C)N4)sc2c1
InChIInChI=1S/C18H20N6OS/c1-9(2)6-12-17(25)23-14-15(21-12)19-8-20-16(14)24-18-22-11-5-4-10(3)7-13(11)26-18/h4-5,7-9,12H,6H2,1-3H3,(H,23,25)(H2,19,20,21,22,24)
InChIKeyTZXYIVOZZAOYIJ-UHFFFAOYSA-N
XLogP3.92
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one with MolForge

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Related Compounds

7-butan-2-yl-2-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one
CID 91961935
6-N-ethyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135263
4-N-cyclohexyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135845
6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23479475
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545208
6-(2-ethylpiperidin-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19140494
4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19150075
6-(2-tert-butylhydrazinyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150109
4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525762
N,N,4-trimethyl-2-[(6-oxo-7-propan-2-yl-7,8-dihydro-5H-pteridin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 91961605
4-N-methyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 22534484
4-N-(6-methyl-1,3-benzothiazol-2-yl)-6-N-quinolin-8-ylpyrimidine-4,5,6-triamine
CID 19144764

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one?
The IUPAC name of 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one (CID 91961759) is 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one.
What is the SMILES notation for 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one?
The canonical SMILES for 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one is Cc1ccc2nc(Nc3ncnc4c3NC(=O)C(CC(C)C)N4)sc2c1.
What is the InChIKey of 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one?
The InChIKey is TZXYIVOZZAOYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-9(2)6-12-17(25)23-14-15(21-12)19-8-20-16(14)24-18-22-11-5-4-10(3)7-13(11)26-18/h4-5,7-9,12H,6H2,1-3H3,(H,23,25)(H2,19,20,21,22,24).
What are the key properties of 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one?
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one has a molecular weight of 368.47 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one is sourced from PubChem (CID 91961759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).