1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile

C17H17F3N6O2 — CID 154788164

IUPAC1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile
SMILESCn1c(N2CCN(c3cc(C(F)(F)F)ccn3)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H17F3N6O2/c1-23-14(12(10-21)15(27)24(2)16(23)28)26-7-5-25(6-8-26)13-9-11(3-4-22-13)17(18,19)20/h3-4,9H,5-8H2,1-2H3
InChIKeyXWMHHMPOWZFXQF-UHFFFAOYSA-N
MW394.36 g/mol
LogP0.70
Rot. Bonds2

About 1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile

1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 154788164) has the molecular formula C17H17F3N6O2 and a molecular weight of 394.36 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile
PubChem CID154788164
Molecular FormulaC17H17F3N6O2
Molecular Weight394.36 g/mol
Exact Mass394.14
IUPAC Name1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile
SMILESCn1c(N2CCN(c3cc(C(F)(F)F)ccn3)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H17F3N6O2/c1-23-14(12(10-21)15(27)24(2)16(23)28)26-7-5-25(6-8-26)13-9-11(3-4-22-13)17(18,19)20/h3-4,9H,5-8H2,1-2H3
InChIKeyXWMHHMPOWZFXQF-UHFFFAOYSA-N
XLogP0.70
TPSA87.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile (CID 154788164) is 1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile is Cn1c(N2CCN(c3cc(C(F)(F)F)ccn3)CC2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is XWMHHMPOWZFXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O2/c1-23-14(12(10-21)15(27)24(2)16(23)28)26-7-5-25(6-8-26)13-9-11(3-4-22-13)17(18,19)20/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 394.36 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 154788164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).