6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione

C16H19F2N5O3 — CID 126943966

IUPAC6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CCC(Cn3cnc(C(F)F)cc3=O)CC2)[nH]c1=O
InChIInChI=1S/C16H19F2N5O3/c1-21-13(24)7-12(20-16(21)26)22-4-2-10(3-5-22)8-23-9-19-11(15(17)18)6-14(23)25/h6-7,9-10,15H,2-5,8H2,1H3,(H,20,26)
InChIKeyZDKJKEMQGVWIEC-UHFFFAOYSA-N
MW367.36 g/mol
LogP0.48
Rot. Bonds4

About 6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione

6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 126943966) has the molecular formula C16H19F2N5O3 and a molecular weight of 367.36 g/mol. Its IUPAC name is 6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID126943966
Molecular FormulaC16H19F2N5O3
Molecular Weight367.36 g/mol
Exact Mass367.15
IUPAC Name6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CCC(Cn3cnc(C(F)F)cc3=O)CC2)[nH]c1=O
InChIInChI=1S/C16H19F2N5O3/c1-21-13(24)7-12(20-16(21)26)22-4-2-10(3-5-22)8-23-9-19-11(15(17)18)6-14(23)25/h6-7,9-10,15H,2-5,8H2,1H3,(H,20,26)
InChIKeyZDKJKEMQGVWIEC-UHFFFAOYSA-N
XLogP0.48
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione (CID 126943966) is 6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)cc(N2CCC(Cn3cnc(C(F)F)cc3=O)CC2)[nH]c1=O.
What is the InChIKey of 6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is ZDKJKEMQGVWIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O3/c1-21-13(24)7-12(20-16(21)26)22-4-2-10(3-5-22)8-23-9-19-11(15(17)18)6-14(23)25/h6-7,9-10,15H,2-5,8H2,1H3,(H,20,26).
What are the key properties of 6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione?
6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 367.36 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 126943966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).