3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol

C19H20F3N5OS — CID 67430745

IUPAC3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNCCCO)s2)c1
InChIInChI=1S/C19H20F3N5OS/c1-12-7-13(15-10-25-17(29-15)11-23-4-2-6-28)9-14(8-12)26-18-24-5-3-16(27-18)19(20,21)22/h3,5,7-10,23,28H,2,4,6,11H2,1H3,(H,24,26,27)
InChIKeyWBASWOLWZYFEKR-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.14
Rot. Bonds8

About 3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol

3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol (PubChem CID 67430745) has the molecular formula C19H20F3N5OS and a molecular weight of 423.46 g/mol. Its IUPAC name is 3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol
PubChem CID67430745
Molecular FormulaC19H20F3N5OS
Molecular Weight423.46 g/mol
Exact Mass423.13
IUPAC Name3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNCCCO)s2)c1
InChIInChI=1S/C19H20F3N5OS/c1-12-7-13(15-10-25-17(29-15)11-23-4-2-6-28)9-14(8-12)26-18-24-5-3-16(27-18)19(20,21)22/h3,5,7-10,23,28H,2,4,6,11H2,1H3,(H,24,26,27)
InChIKeyWBASWOLWZYFEKR-UHFFFAOYSA-N
XLogP4.14
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol?
The IUPAC name of 3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol (CID 67430745) is 3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNCCCO)s2)c1.
What is the InChIKey of 3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol?
The InChIKey is WBASWOLWZYFEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5OS/c1-12-7-13(15-10-25-17(29-15)11-23-4-2-6-28)9-14(8-12)26-18-24-5-3-16(27-18)19(20,21)22/h3,5,7-10,23,28H,2,4,6,11H2,1H3,(H,24,26,27).
What are the key properties of 3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol?
3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol has a molecular weight of 423.46 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-1-ol is sourced from PubChem (CID 67430745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).