3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol

C17H17N7OS — CID 72909448

IUPAC3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol
SMILESCc1cc(NC(C)c2cn3ncsc3n2)nc(Nc2cccc(O)c2)n1
InChIInChI=1S/C17H17N7OS/c1-10-6-15(20-11(2)14-8-24-17(22-14)26-9-18-24)23-16(19-10)21-12-4-3-5-13(25)7-12/h3-9,11,25H,1-2H3,(H2,19,20,21,23)
InChIKeyNTOOVXFXYPVXAO-UHFFFAOYSA-N
MW367.44 g/mol
LogP3.51
Rot. Bonds5

About 3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol

3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol (PubChem CID 72909448) has the molecular formula C17H17N7OS and a molecular weight of 367.44 g/mol. Its IUPAC name is 3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol
PubChem CID72909448
Molecular FormulaC17H17N7OS
Molecular Weight367.44 g/mol
Exact Mass367.12
IUPAC Name3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol
SMILESCc1cc(NC(C)c2cn3ncsc3n2)nc(Nc2cccc(O)c2)n1
InChIInChI=1S/C17H17N7OS/c1-10-6-15(20-11(2)14-8-24-17(22-14)26-9-18-24)23-16(19-10)21-12-4-3-5-13(25)7-12/h3-9,11,25H,1-2H3,(H2,19,20,21,23)
InChIKeyNTOOVXFXYPVXAO-UHFFFAOYSA-N
XLogP3.51
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931499
2-N-(3-chloro-4-methylphenyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112916687
3-[[4-methyl-6-[3-(methylamino)anilino]-1,3,5-triazin-2-yl]amino]phenol
CID 123576120
3-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]phenol
CID 43771050
3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenol;4-[bis(4-hydroxyphenyl)methyl]phenol;bis(2-methylpropane);phenol
CID 165088934
3-[[4-[[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]amino]-6-methylpyrimidin-2-yl]amino]phenol
CID 133122396
N-[4-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931519
1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112924692
3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenol
CID 90254949
6-methyl-4-N-(3-methylphenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927157
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907216
4-N-(2,6-dimethylphenyl)-2-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112928394

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol?
The IUPAC name of 3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol (CID 72909448) is 3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol?
The canonical SMILES for 3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol is Cc1cc(NC(C)c2cn3ncsc3n2)nc(Nc2cccc(O)c2)n1.
What is the InChIKey of 3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol?
The InChIKey is NTOOVXFXYPVXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7OS/c1-10-6-15(20-11(2)14-8-24-17(22-14)26-9-18-24)23-16(19-10)21-12-4-3-5-13(25)7-12/h3-9,11,25H,1-2H3,(H2,19,20,21,23).
What are the key properties of 3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol?
3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol has a molecular weight of 367.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethylamino)-6-methylpyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 72909448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).