3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide

C18H21F3N6O3 — CID 91817791

IUPAC3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESCc1nc(N2CCC(NC(=O)CCn3ccc(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H21F3N6O3/c1-11-22-13(18(19,20)21)10-14(23-11)26-6-2-12(3-7-26)24-15(28)4-8-27-9-5-16(29)25-17(27)30/h5,9-10,12H,2-4,6-8H2,1H3,(H,24,28)(H,25,29,30)
InChIKeyBENSLLPUQJCVED-UHFFFAOYSA-N
MW426.40 g/mol
LogP0.83
Rot. Bonds5

About 3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide

3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide (PubChem CID 91817791) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is 3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide
PubChem CID91817791
Molecular FormulaC18H21F3N6O3
Molecular Weight426.40 g/mol
Exact Mass426.16
IUPAC Name3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESCc1nc(N2CCC(NC(=O)CCn3ccc(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H21F3N6O3/c1-11-22-13(18(19,20)21)10-14(23-11)26-6-2-12(3-7-26)24-15(28)4-8-27-9-5-16(29)25-17(27)30/h5,9-10,12H,2-4,6-8H2,1H3,(H,24,28)(H,25,29,30)
InChIKeyBENSLLPUQJCVED-UHFFFAOYSA-N
XLogP0.83
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide (CID 91817791) is 3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide.
What is the SMILES notation for 3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The canonical SMILES for 3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide is Cc1nc(N2CCC(NC(=O)CCn3ccc(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The InChIKey is BENSLLPUQJCVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O3/c1-11-22-13(18(19,20)21)10-14(23-11)26-6-2-12(3-7-26)24-15(28)4-8-27-9-5-16(29)25-17(27)30/h5,9-10,12H,2-4,6-8H2,1H3,(H,24,28)(H,25,29,30).
What are the key properties of 3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide has a molecular weight of 426.40 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxopyrimidin-1-yl)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide is sourced from PubChem (CID 91817791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).