3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol

C21H19N5OS — CID 87954428

IUPAC3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol
SMILESCc1ccc(Nc2ncc(-c3ccnc(Nc4cccc(O)c4)n3)s2)c(C)c1
InChIInChI=1S/C21H19N5OS/c1-13-6-7-17(14(2)10-13)26-21-23-12-19(28-21)18-8-9-22-20(25-18)24-15-4-3-5-16(27)11-15/h3-12,27H,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyDTRFOYCJFVMUKG-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.41
Rot. Bonds5

About 3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol

3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol (PubChem CID 87954428) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol
PubChem CID87954428
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol
SMILESCc1ccc(Nc2ncc(-c3ccnc(Nc4cccc(O)c4)n3)s2)c(C)c1
InChIInChI=1S/C21H19N5OS/c1-13-6-7-17(14(2)10-13)26-21-23-12-19(28-21)18-8-9-22-20(25-18)24-15-4-3-5-16(27)11-15/h3-12,27H,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyDTRFOYCJFVMUKG-UHFFFAOYSA-N
XLogP5.41
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol
CID 87954429
4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine
CID 59468418
N-(2,4-dimethylphenyl)-4-pyridin-2-ylpyrimidin-2-amine
CID 14347083
N-(3-methylphenyl)-4-phenylpyrimidin-2-amine
CID 20772097
3-[[5-(4-methylphenyl)pyrimidin-2-yl]amino]phenol
CID 58542289
ethane;N-(3-methylphenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 90795343
N-(3-methylphenyl)-4-[5-(2-thiophen-2-ylethyl)thiophen-2-yl]pyrimidin-2-amine
CID 123510156
3-[[4-(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenol
CID 154070317
5-(4-methyl-2-pyridinyl)-N-(3-methylsulfonylphenyl)-1,3-thiazol-2-amine
CID 173212534
5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 170970744
2-(2,4-dimethylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313507
4-methyl-N-(3-methylphenyl)pyrimidin-2-amine
CID 12817737

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol?
The IUPAC name of 3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol (CID 87954428) is 3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol is Cc1ccc(Nc2ncc(-c3ccnc(Nc4cccc(O)c4)n3)s2)c(C)c1.
What is the InChIKey of 3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol?
The InChIKey is DTRFOYCJFVMUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-13-6-7-17(14(2)10-13)26-21-23-12-19(28-21)18-8-9-22-20(25-18)24-15-4-3-5-16(27)11-15/h3-12,27H,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of 3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol?
3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol has a molecular weight of 389.48 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 87954428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).