6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine

C8H9ClF3N3S — CID 80547075

IUPAC6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCCC(F)(F)F)n1
InChIInChI=1S/C8H9ClF3N3S/c1-16-7-14-5(9)4-6(15-7)13-3-2-8(10,11)12/h4H,2-3H2,1H3,(H,13,14,15)
InChIKeyQCJBMKOSTRGNPV-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.22
Rot. Bonds4

About 6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine

6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine (PubChem CID 80547075) has the molecular formula C8H9ClF3N3S and a molecular weight of 271.70 g/mol. Its IUPAC name is 6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine
PubChem CID80547075
Molecular FormulaC8H9ClF3N3S
Molecular Weight271.70 g/mol
Exact Mass271.02
IUPAC Name6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCCC(F)(F)F)n1
InChIInChI=1S/C8H9ClF3N3S/c1-16-7-14-5(9)4-6(15-7)13-3-2-8(10,11)12/h4H,2-3H2,1H3,(H,13,14,15)
InChIKeyQCJBMKOSTRGNPV-UHFFFAOYSA-N
XLogP3.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine (CID 80547075) is 6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine is CSc1nc(Cl)cc(NCCC(F)(F)F)n1.
What is the InChIKey of 6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine?
The InChIKey is QCJBMKOSTRGNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3S/c1-16-7-14-5(9)4-6(15-7)13-3-2-8(10,11)12/h4H,2-3H2,1H3,(H,13,14,15).
What are the key properties of 6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine?
6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine has a molecular weight of 271.70 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine is sourced from PubChem (CID 80547075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).