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

C16H14F3N5OS — CID 71562286

IUPAC3-[[4-[2-(methylamino)-4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol
SMILESCNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3cccc(O)c3)n2)s1
InChIInChI=1S/C16H14F3N5OS/c1-20-15-24-12(8-16(17,18)19)13(26-15)11-5-6-21-14(23-11)22-9-3-2-4-10(25)7-9/h2-7,25H,8H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyJCPWXGQBEYYLTQ-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.20
Rot. Bonds5

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

3-[[4-[2-(methylamino)-4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol (PubChem CID 71562286) has the molecular formula C16H14F3N5OS and a molecular weight of 381.38 g/mol. Its IUPAC name is 3-[[4-[2-(methylamino)-4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-[2-(methylamino)-4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol
PubChem CID71562286
Molecular FormulaC16H14F3N5OS
Molecular Weight381.38 g/mol
Exact Mass381.09
IUPAC Name3-[[4-[2-(methylamino)-4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol
SMILESCNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3cccc(O)c3)n2)s1
InChIInChI=1S/C16H14F3N5OS/c1-20-15-24-12(8-16(17,18)19)13(26-15)11-5-6-21-14(23-11)22-9-3-2-4-10(25)7-9/h2-7,25H,8H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyJCPWXGQBEYYLTQ-UHFFFAOYSA-N
XLogP4.20
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[2-(methylamino)-4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(methylamino)-4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol?
The IUPAC name of 3-[[4-[2-(methylamino)-4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol (CID 71562286) is 3-[[4-[2-(methylamino)-4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[4-[2-(methylamino)-4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 3-[[4-[2-(methylamino)-4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol is CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3cccc(O)c3)n2)s1.
What is the InChIKey of 3-[[4-[2-(methylamino)-4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol?
The InChIKey is JCPWXGQBEYYLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5OS/c1-20-15-24-12(8-16(17,18)19)13(26-15)11-5-6-21-14(23-11)22-9-3-2-4-10(25)7-9/h2-7,25H,8H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 3-[[4-[2-(methylamino)-4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol?
3-[[4-[2-(methylamino)-4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol has a molecular weight of 381.38 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(methylamino)-4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 71562286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).