2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine

C9H6ClF3N6S — CID 106768689

IUPAC2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2cc(Cl)nc(C(F)(F)F)n2)n1
InChIInChI=1S/C9H6ClF3N6S/c10-3-1-6(19-7(16-3)9(11,12)13)20-8-17-4(14)2-5(15)18-8/h1-2H,(H4,14,15,17,18)
InChIKeyQTWDRFUGBBVKQJ-UHFFFAOYSA-N
MW322.70 g/mol
LogP2.25
Rot. Bonds2

About 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine

2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine (PubChem CID 106768689) has the molecular formula C9H6ClF3N6S and a molecular weight of 322.70 g/mol. Its IUPAC name is 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine
PubChem CID106768689
Molecular FormulaC9H6ClF3N6S
Molecular Weight322.70 g/mol
Exact Mass322.00
IUPAC Name2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2cc(Cl)nc(C(F)(F)F)n2)n1
InChIInChI=1S/C9H6ClF3N6S/c10-3-1-6(19-7(16-3)9(11,12)13)20-8-17-4(14)2-5(15)18-8/h1-2H,(H4,14,15,17,18)
InChIKeyQTWDRFUGBBVKQJ-UHFFFAOYSA-N
XLogP2.25
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine (CID 106768689) is 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine is Nc1cc(N)nc(Sc2cc(Cl)nc(C(F)(F)F)n2)n1.
What is the InChIKey of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is QTWDRFUGBBVKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N6S/c10-3-1-6(19-7(16-3)9(11,12)13)20-8-17-4(14)2-5(15)18-8/h1-2H,(H4,14,15,17,18).
What are the key properties of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine?
2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 322.70 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 106768689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).