1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile

C12H15F3N4O3 — CID 56820780

IUPAC1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile
SMILESCC(COCC(F)(F)F)Nc1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C12H15F3N4O3/c1-7(5-22-6-12(13,14)15)17-9-8(4-16)10(20)19(3)11(21)18(9)2/h7,17H,5-6H2,1-3H3
InChIKeyRRSJHDZEEXQAFK-UHFFFAOYSA-N
MW320.27 g/mol
LogP0.33
Rot. Bonds5

About 1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile

1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile (PubChem CID 56820780) has the molecular formula C12H15F3N4O3 and a molecular weight of 320.27 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile
PubChem CID56820780
Molecular FormulaC12H15F3N4O3
Molecular Weight320.27 g/mol
Exact Mass320.11
IUPAC Name1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile
SMILESCC(COCC(F)(F)F)Nc1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C12H15F3N4O3/c1-7(5-22-6-12(13,14)15)17-9-8(4-16)10(20)19(3)11(21)18(9)2/h7,17H,5-6H2,1-3H3
InChIKeyRRSJHDZEEXQAFK-UHFFFAOYSA-N
XLogP0.33
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile (CID 56820780) is 1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile is CC(COCC(F)(F)F)Nc1c(C#N)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile?
The InChIKey is RRSJHDZEEXQAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O3/c1-7(5-22-6-12(13,14)15)17-9-8(4-16)10(20)19(3)11(21)18(9)2/h7,17H,5-6H2,1-3H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile has a molecular weight of 320.27 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 56820780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).