6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione

C14H14F3N5O4S — CID 24634223

IUPAC6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
SMILESCOCCn1c(N)c(C(=O)CSc2nccc(C(F)(F)F)n2)c(=O)[nH]c1=O
InChIInChI=1S/C14H14F3N5O4S/c1-26-5-4-22-10(18)9(11(24)21-13(22)25)7(23)6-27-12-19-3-2-8(20-12)14(15,16)17/h2-3H,4-6,18H2,1H3,(H,21,24,25)
InChIKeyGQAOHKRHOMAUSD-UHFFFAOYSA-N
MW405.36 g/mol
LogP0.55
Rot. Bonds7

About 6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione

6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione (PubChem CID 24634223) has the molecular formula C14H14F3N5O4S and a molecular weight of 405.36 g/mol. Its IUPAC name is 6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
PubChem CID24634223
Molecular FormulaC14H14F3N5O4S
Molecular Weight405.36 g/mol
Exact Mass405.07
IUPAC Name6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
SMILESCOCCn1c(N)c(C(=O)CSc2nccc(C(F)(F)F)n2)c(=O)[nH]c1=O
InChIInChI=1S/C14H14F3N5O4S/c1-26-5-4-22-10(18)9(11(24)21-13(22)25)7(23)6-27-12-19-3-2-8(20-12)14(15,16)17/h2-3H,4-6,18H2,1H3,(H,21,24,25)
InChIKeyGQAOHKRHOMAUSD-UHFFFAOYSA-N
XLogP0.55
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione (CID 24634223) is 6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione is COCCn1c(N)c(C(=O)CSc2nccc(C(F)(F)F)n2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The InChIKey is GQAOHKRHOMAUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O4S/c1-26-5-4-22-10(18)9(11(24)21-13(22)25)7(23)6-27-12-19-3-2-8(20-12)14(15,16)17/h2-3H,4-6,18H2,1H3,(H,21,24,25).
What are the key properties of 6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione?
6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione has a molecular weight of 405.36 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-methoxyethyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 24634223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).