1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile

C14H18F3N5O2 — CID 133431619

IUPAC1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)CCN1CC(F)(F)F
InChIInChI=1S/C14H18F3N5O2/c1-9-7-21(4-5-22(9)8-14(15,16)17)11-10(6-18)12(23)20(3)13(24)19(11)2/h9H,4-5,7-8H2,1-3H3
InChIKeyADPCCXBFCNYYTE-UHFFFAOYSA-N
MW345.33 g/mol
LogP0.03
Rot. Bonds2

About 1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile

1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133431619) has the molecular formula C14H18F3N5O2 and a molecular weight of 345.33 g/mol. Its IUPAC name is 1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133431619
Molecular FormulaC14H18F3N5O2
Molecular Weight345.33 g/mol
Exact Mass345.14
IUPAC Name1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)CCN1CC(F)(F)F
InChIInChI=1S/C14H18F3N5O2/c1-9-7-21(4-5-22(9)8-14(15,16)17)11-10(6-18)12(23)20(3)13(24)19(11)2/h9H,4-5,7-8H2,1-3H3
InChIKeyADPCCXBFCNYYTE-UHFFFAOYSA-N
XLogP0.03
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile (CID 133431619) is 1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile is CC1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)CCN1CC(F)(F)F.
What is the InChIKey of 1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is ADPCCXBFCNYYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O2/c1-9-7-21(4-5-22(9)8-14(15,16)17)11-10(6-18)12(23)20(3)13(24)19(11)2/h9H,4-5,7-8H2,1-3H3.
What are the key properties of 1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile?
1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 345.33 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133431619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).