1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione

C13H17F3N4O3 — CID 128986362

IUPAC1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)ccn(CC(=O)N2CC(N)CCC2C(F)(F)F)c1=O
InChIInChI=1S/C13H17F3N4O3/c1-18-10(21)4-5-19(12(18)23)7-11(22)20-6-8(17)2-3-9(20)13(14,15)16/h4-5,8-9H,2-3,6-7,17H2,1H3
InChIKeyJNCOTBAJJQZKBH-UHFFFAOYSA-N
MW334.30 g/mol
LogP-0.57
Rot. Bonds2

About 1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione

1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione (PubChem CID 128986362) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is 1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione
PubChem CID128986362
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Name1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)ccn(CC(=O)N2CC(N)CCC2C(F)(F)F)c1=O
InChIInChI=1S/C13H17F3N4O3/c1-18-10(21)4-5-19(12(18)23)7-11(22)20-6-8(17)2-3-9(20)13(14,15)16/h4-5,8-9H,2-3,6-7,17H2,1H3
InChIKeyJNCOTBAJJQZKBH-UHFFFAOYSA-N
XLogP-0.57
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione (CID 128986362) is 1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione is Cn1c(=O)ccn(CC(=O)N2CC(N)CCC2C(F)(F)F)c1=O.
What is the InChIKey of 1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is JNCOTBAJJQZKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-18-10(21)4-5-19(12(18)23)7-11(22)20-6-8(17)2-3-9(20)13(14,15)16/h4-5,8-9H,2-3,6-7,17H2,1H3.
What are the key properties of 1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione?
1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 334.30 g/mol, XLogP of -0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 128986362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).