6-(difluoromethyl)-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

C18H22F2N4O2 — CID 126944063

IUPAC6-(difluoromethyl)-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(Cc2noc3c2CCC3)CC1
InChIInChI=1S/C18H22F2N4O2/c19-18(20)14-8-17(25)24(11-21-14)9-12-4-6-23(7-5-12)10-15-13-2-1-3-16(13)26-22-15/h8,11-12,18H,1-7,9-10H2
InChIKeyXWYVCEZEQFBULJ-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.57
Rot. Bonds5

About 6-(difluoromethyl)-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

6-(difluoromethyl)-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944063) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(difluoromethyl)-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944063
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name6-(difluoromethyl)-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(Cc2noc3c2CCC3)CC1
InChIInChI=1S/C18H22F2N4O2/c19-18(20)14-8-17(25)24(11-21-14)9-12-4-6-23(7-5-12)10-15-13-2-1-3-16(13)26-22-15/h8,11-12,18H,1-7,9-10H2
InChIKeyXWYVCEZEQFBULJ-UHFFFAOYSA-N
XLogP2.57
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.57
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-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(difluoromethyl)-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944063) is 6-(difluoromethyl)-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(difluoromethyl)-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(difluoromethyl)-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is O=c1cc(C(F)F)ncn1CC1CCN(Cc2noc3c2CCC3)CC1.
What is the InChIKey of 6-(difluoromethyl)-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is XWYVCEZEQFBULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c19-18(20)14-8-17(25)24(11-21-14)9-12-4-6-23(7-5-12)10-15-13-2-1-3-16(13)26-22-15/h8,11-12,18H,1-7,9-10H2.
What are the key properties of 6-(difluoromethyl)-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-(difluoromethyl)-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 364.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).