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

C15H16F3N5O3S — CID 24634224

IUPAC6-amino-1-(2-methylpropyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CSc2nccc(C(F)(F)F)n2)c(=O)[nH]c1=O
InChIInChI=1S/C15H16F3N5O3S/c1-7(2)5-23-11(19)10(12(25)22-14(23)26)8(24)6-27-13-20-4-3-9(21-13)15(16,17)18/h3-4,7H,5-6,19H2,1-2H3,(H,22,25,26)
InChIKeyADUSEMNFWQVHFZ-UHFFFAOYSA-N
MW403.39 g/mol
LogP1.56
Rot. Bonds6

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

6-amino-1-(2-methylpropyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione (PubChem CID 24634224) has the molecular formula C15H16F3N5O3S and a molecular weight of 403.39 g/mol. Its IUPAC name is 6-amino-1-(2-methylpropyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-(2-methylpropyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
PubChem CID24634224
Molecular FormulaC15H16F3N5O3S
Molecular Weight403.39 g/mol
Exact Mass403.09
IUPAC Name6-amino-1-(2-methylpropyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CSc2nccc(C(F)(F)F)n2)c(=O)[nH]c1=O
InChIInChI=1S/C15H16F3N5O3S/c1-7(2)5-23-11(19)10(12(25)22-14(23)26)8(24)6-27-13-20-4-3-9(21-13)15(16,17)18/h3-4,7H,5-6,19H2,1-2H3,(H,22,25,26)
InChIKeyADUSEMNFWQVHFZ-UHFFFAOYSA-N
XLogP1.56
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2-methylpropyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-(2-methylpropyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione (CID 24634224) is 6-amino-1-(2-methylpropyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-(2-methylpropyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-(2-methylpropyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione is CC(C)Cn1c(N)c(C(=O)CSc2nccc(C(F)(F)F)n2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-(2-methylpropyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The InChIKey is ADUSEMNFWQVHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O3S/c1-7(2)5-23-11(19)10(12(25)22-14(23)26)8(24)6-27-13-20-4-3-9(21-13)15(16,17)18/h3-4,7H,5-6,19H2,1-2H3,(H,22,25,26).
What are the key properties of 6-amino-1-(2-methylpropyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione?
6-amino-1-(2-methylpropyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione has a molecular weight of 403.39 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-methylpropyl)-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 24634224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).