2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one

C11H10F3N5OS — CID 114566669

IUPAC2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCCNc1nc(Sc2nccc(=O)[nH]2)cc(C(F)(F)F)n1
InChIInChI=1S/C11H10F3N5OS/c1-2-15-9-17-6(11(12,13)14)5-8(19-9)21-10-16-4-3-7(20)18-10/h3-5H,2H2,1H3,(H,15,17,19)(H,16,18,20)
InChIKeyUYNNCVBHPRRIBU-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.16
Rot. Bonds4

About 2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one

2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 114566669) has the molecular formula C11H10F3N5OS and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID114566669
Molecular FormulaC11H10F3N5OS
Molecular Weight317.30 g/mol
Exact Mass317.06
IUPAC Name2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCCNc1nc(Sc2nccc(=O)[nH]2)cc(C(F)(F)F)n1
InChIInChI=1S/C11H10F3N5OS/c1-2-15-9-17-6(11(12,13)14)5-8(19-9)21-10-16-4-3-7(20)18-10/h3-5H,2H2,1H3,(H,15,17,19)(H,16,18,20)
InChIKeyUYNNCVBHPRRIBU-UHFFFAOYSA-N
XLogP2.16
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (CID 114566669) is 2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is CCNc1nc(Sc2nccc(=O)[nH]2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is UYNNCVBHPRRIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5OS/c1-2-15-9-17-6(11(12,13)14)5-8(19-9)21-10-16-4-3-7(20)18-10/h3-5H,2H2,1H3,(H,15,17,19)(H,16,18,20).
What are the key properties of 2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 317.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114566669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).