3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol

C10H13ClF3N3OS — CID 106162605

IUPAC3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C10H13ClF3N3OS/c1-5(6(4-18)19-2)15-8-3-7(11)16-9(17-8)10(12,13)14/h3,5-6,18H,4H2,1-2H3,(H,15,16,17)
InChIKeyFLZWGQDAQZAVRU-UHFFFAOYSA-N
MW315.75 g/mol
LogP2.67
Rot. Bonds5

About 3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol

3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol (PubChem CID 106162605) has the molecular formula C10H13ClF3N3OS and a molecular weight of 315.75 g/mol. Its IUPAC name is 3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
PubChem CID106162605
Molecular FormulaC10H13ClF3N3OS
Molecular Weight315.75 g/mol
Exact Mass315.04
IUPAC Name3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C10H13ClF3N3OS/c1-5(6(4-18)19-2)15-8-3-7(11)16-9(17-8)10(12,13)14/h3,5-6,18H,4H2,1-2H3,(H,15,16,17)
InChIKeyFLZWGQDAQZAVRU-UHFFFAOYSA-N
XLogP2.67
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol (CID 106162605) is 3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)Nc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is FLZWGQDAQZAVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3OS/c1-5(6(4-18)19-2)15-8-3-7(11)16-9(17-8)10(12,13)14/h3,5-6,18H,4H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 315.75 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106162605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).