6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine

C9H12F3N3S — CID 106774962

IUPAC6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCC(C)(C)Sc1cc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c1-8(2,3)16-6-4-5(13)14-7(15-6)9(10,11)12/h4H,1-3H3,(H2,13,14,15)
InChIKeyQSPCPPBEJWBUHJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.97
Rot. Bonds1

About 6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine

6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106774962) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is 6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106774962
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC Name6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCC(C)(C)Sc1cc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c1-8(2,3)16-6-4-5(13)14-7(15-6)9(10,11)12/h4H,1-3H3,(H2,13,14,15)
InChIKeyQSPCPPBEJWBUHJ-UHFFFAOYSA-N
XLogP2.97
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methylthio-pyrimidine-2,4-diamine
CID 235893
4-Pyrimidinamine, 6-(butylthio)-2-chloro-
CID 478116
4-Isobutylsulfanyl-2,6-diisobutylamino-pyrimidine
CID 25130897
6-(Methylthio)-2-(trifluoromethyl)-4-pyrimidinamine
CID 610528
6-(Tert-butylsulfanyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-amine
CID 929995
2-(3,3,3-Trifluoropropylsulfanyl)pyrimidine-4,6-diamine
CID 60425578
2-(2,2-Difluorocyclopropyl)-4,6-bis(methylthio)pyrimidine
CID 117679235
6-((Trifluoromethyl)thio)pyrimidin-4-amine
CID 121320703
6-Prop-2-ynylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 146291225
4-N-methyl-6-methylsulfanylpyrimidine-2,4-diamine
CID 235896
4-N-ethyl-6-methylsulfanylpyrimidine-2,4-diamine
CID 235450
2-(2,2-Difluoroethylsulfanyl)pyrimidine-4,6-diamine
CID 60565326

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine (CID 106774962) is 6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine is CC(C)(C)Sc1cc(N)nc(C(F)(F)F)n1.
What is the InChIKey of 6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is QSPCPPBEJWBUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-8(2,3)16-6-4-5(13)14-7(15-6)9(10,11)12/h4H,1-3H3,(H2,13,14,15).
What are the key properties of 6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 251.28 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106774962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).