6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione

C14H14F3N5O3S — CID 46519261

IUPAC6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione
SMILESCC(Sc1nccc(C(F)(F)F)n1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H14F3N5O3S/c1-6(26-12-19-5-4-7(20-12)14(15,16)17)9(23)8-10(18)21(2)13(25)22(3)11(8)24/h4-6H,18H2,1-3H3
InChIKeyOMCBAXRDBRJCOT-UHFFFAOYSA-N
MW389.36 g/mol
LogP0.84
Rot. Bonds4

About 6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione

6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione (PubChem CID 46519261) has the molecular formula C14H14F3N5O3S and a molecular weight of 389.36 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione
PubChem CID46519261
Molecular FormulaC14H14F3N5O3S
Molecular Weight389.36 g/mol
Exact Mass389.08
IUPAC Name6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione
SMILESCC(Sc1nccc(C(F)(F)F)n1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H14F3N5O3S/c1-6(26-12-19-5-4-7(20-12)14(15,16)17)9(23)8-10(18)21(2)13(25)22(3)11(8)24/h4-6H,18H2,1-3H3
InChIKeyOMCBAXRDBRJCOT-UHFFFAOYSA-N
XLogP0.84
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione (CID 46519261) is 6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione is CC(Sc1nccc(C(F)(F)F)n1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione?
The InChIKey is OMCBAXRDBRJCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O3S/c1-6(26-12-19-5-4-7(20-12)14(15,16)17)9(23)8-10(18)21(2)13(25)22(3)11(8)24/h4-6H,18H2,1-3H3.
What are the key properties of 6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione?
6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione has a molecular weight of 389.36 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dimethyl-5-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione is sourced from PubChem (CID 46519261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).