3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one

C18H26F2N4O2 — CID 126944092

IUPAC3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one
SMILESCN1CCCCC(N2CCC(Cn3cnc(C(F)F)cc3=O)CC2)C1=O
InChIInChI=1S/C18H26F2N4O2/c1-22-7-3-2-4-15(18(22)26)23-8-5-13(6-9-23)11-24-12-21-14(17(19)20)10-16(24)25/h10,12-13,15,17H,2-9,11H2,1H3
InChIKeyXHBGTAKGURNBHM-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.90
Rot. Bonds4

About 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one

3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one (PubChem CID 126944092) has the molecular formula C18H26F2N4O2 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one.

Molecular Properties

Compound Name3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one
PubChem CID126944092
Molecular FormulaC18H26F2N4O2
Molecular Weight368.43 g/mol
Exact Mass368.20
IUPAC Name3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one
SMILESCN1CCCCC(N2CCC(Cn3cnc(C(F)F)cc3=O)CC2)C1=O
InChIInChI=1S/C18H26F2N4O2/c1-22-7-3-2-4-15(18(22)26)23-8-5-13(6-9-23)11-24-12-21-14(17(19)20)10-16(24)25/h10,12-13,15,17H,2-9,11H2,1H3
InChIKeyXHBGTAKGURNBHM-UHFFFAOYSA-N
XLogP1.90
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one?
The IUPAC name of 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one (CID 126944092) is 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one.
What is the SMILES notation for 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one?
The canonical SMILES for 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one is CN1CCCCC(N2CCC(Cn3cnc(C(F)F)cc3=O)CC2)C1=O.
What is the InChIKey of 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one?
The InChIKey is XHBGTAKGURNBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O2/c1-22-7-3-2-4-15(18(22)26)23-8-5-13(6-9-23)11-24-12-21-14(17(19)20)10-16(24)25/h10,12-13,15,17H,2-9,11H2,1H3.
What are the key properties of 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one?
3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one has a molecular weight of 368.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-1-methylazepan-2-one is sourced from PubChem (CID 126944092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).