6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one

C16H20F2N4OS — CID 126944163

IUPAC6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1nc(N2CCC(Cn3cnc(C(F)F)cc3=O)CC2)sc1C
InChIInChI=1S/C16H20F2N4OS/c1-10-11(2)24-16(20-10)21-5-3-12(4-6-21)8-22-9-19-13(15(17)18)7-14(22)23/h7,9,12,15H,3-6,8H2,1-2H3
InChIKeyXNCSCDCNZICZQG-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.17
Rot. Bonds4

About 6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one

6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944163) has the molecular formula C16H20F2N4OS and a molecular weight of 354.43 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944163
Molecular FormulaC16H20F2N4OS
Molecular Weight354.43 g/mol
Exact Mass354.13
IUPAC Name6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1nc(N2CCC(Cn3cnc(C(F)F)cc3=O)CC2)sc1C
InChIInChI=1S/C16H20F2N4OS/c1-10-11(2)24-16(20-10)21-5-3-12(4-6-21)8-22-9-19-13(15(17)18)7-14(22)23/h7,9,12,15H,3-6,8H2,1-2H3
InChIKeyXNCSCDCNZICZQG-UHFFFAOYSA-N
XLogP3.17
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944163) is 6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one is Cc1nc(N2CCC(Cn3cnc(C(F)F)cc3=O)CC2)sc1C.
What is the InChIKey of 6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is XNCSCDCNZICZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4OS/c1-10-11(2)24-16(20-10)21-5-3-12(4-6-21)8-22-9-19-13(15(17)18)7-14(22)23/h7,9,12,15H,3-6,8H2,1-2H3.
What are the key properties of 6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 354.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).