3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione

C17H18F3N5O4 — CID 126943421

IUPAC3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)c1=O
InChIInChI=1S/C17H18F3N5O4/c1-23-14(27)11(7-21-16(23)29)15(28)24-4-2-10(3-5-24)8-25-9-22-12(6-13(25)26)17(18,19)20/h6-7,9-10H,2-5,8H2,1H3,(H,21,29)
InChIKeyQEIOSMSTJFAWDD-UHFFFAOYSA-N
MW413.36 g/mol
LogP0.20
Rot. Bonds3

About 3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione

3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 126943421) has the molecular formula C17H18F3N5O4 and a molecular weight of 413.36 g/mol. Its IUPAC name is 3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID126943421
Molecular FormulaC17H18F3N5O4
Molecular Weight413.36 g/mol
Exact Mass413.13
IUPAC Name3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)c1=O
InChIInChI=1S/C17H18F3N5O4/c1-23-14(27)11(7-21-16(23)29)15(28)24-4-2-10(3-5-24)8-25-9-22-12(6-13(25)26)17(18,19)20/h6-7,9-10H,2-5,8H2,1H3,(H,21,29)
InChIKeyQEIOSMSTJFAWDD-UHFFFAOYSA-N
XLogP0.20
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 126943421) is 3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]cc(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)c1=O.
What is the InChIKey of 3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is QEIOSMSTJFAWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O4/c1-23-14(27)11(7-21-16(23)29)15(28)24-4-2-10(3-5-24)8-25-9-22-12(6-13(25)26)17(18,19)20/h6-7,9-10H,2-5,8H2,1H3,(H,21,29).
What are the key properties of 3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione?
3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 413.36 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 126943421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).