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

C21H19N5OS — CID 87954429

IUPAC3-[[4-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol
SMILESCc1ccccc1Nc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1
InChIInChI=1S/C21H19N5OS/c1-13-6-3-4-9-17(13)26-21-23-14(2)19(28-21)18-10-11-22-20(25-18)24-15-7-5-8-16(27)12-15/h3-12,27H,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyNCVSACBHEDZCTO-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.41
Rot. Bonds5

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

3-[[4-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol (PubChem CID 87954429) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[[4-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol
PubChem CID87954429
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name3-[[4-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol
SMILESCc1ccccc1Nc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1
InChIInChI=1S/C21H19N5OS/c1-13-6-3-4-9-17(13)26-21-23-14(2)19(28-21)18-10-11-22-20(25-18)24-15-7-5-8-16(27)12-15/h3-12,27H,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyNCVSACBHEDZCTO-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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol?
The IUPAC name of 3-[[4-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol (CID 87954429) is 3-[[4-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[4-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 3-[[4-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol is Cc1ccccc1Nc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1.
What is the InChIKey of 3-[[4-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol?
The InChIKey is NCVSACBHEDZCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-13-6-3-4-9-17(13)26-21-23-14(2)19(28-21)18-10-11-22-20(25-18)24-15-7-5-8-16(27)12-15/h3-12,27H,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of 3-[[4-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol?
3-[[4-[4-methyl-2-(2-methylanilino)-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-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 87954429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).