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

C9H12F3N3S — CID 106775022

IUPAC6-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCCCSc1cc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c1-2-3-4-16-7-5-6(13)14-8(15-7)9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15)
InChIKeyZXKZPWOSMSUWDE-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.97
Rot. Bonds4

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

6-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106775022) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is 6-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106775022
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC Name6-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCCCSc1cc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c1-2-3-4-16-7-5-6(13)14-8(15-7)9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15)
InChIKeyZXKZPWOSMSUWDE-UHFFFAOYSA-N
XLogP2.97
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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 6-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine (CID 106775022) is 6-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine is CCCCSc1cc(N)nc(C(F)(F)F)n1.
What is the InChIKey of 6-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is ZXKZPWOSMSUWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-2-3-4-16-7-5-6(13)14-8(15-7)9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15).
What are the key properties of 6-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
6-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 251.28 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106775022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).