1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one

C19H30FN5O2 — CID 88735805

IUPAC1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one
SMILESCC1(C)CC[N+]([O-])(CCCCN2CCN(c3ncc(F)cn3)CC2)C(=O)C1
InChIInChI=1S/C19H30FN5O2/c1-19(2)5-12-25(27,17(26)13-19)11-4-3-6-23-7-9-24(10-8-23)18-21-14-16(20)15-22-18/h14-15H,3-13H2,1-2H3
InChIKeyBTDATYHODNSDBN-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.18
Rot. Bonds6

About 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one

1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one (PubChem CID 88735805) has the molecular formula C19H30FN5O2 and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one.

Molecular Properties

Compound Name1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one
PubChem CID88735805
Molecular FormulaC19H30FN5O2
Molecular Weight379.48 g/mol
Exact Mass379.24
IUPAC Name1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one
SMILESCC1(C)CC[N+]([O-])(CCCCN2CCN(c3ncc(F)cn3)CC2)C(=O)C1
InChIInChI=1S/C19H30FN5O2/c1-19(2)5-12-25(27,17(26)13-19)11-4-3-6-23-7-9-24(10-8-23)18-21-14-16(20)15-22-18/h14-15H,3-13H2,1-2H3
InChIKeyBTDATYHODNSDBN-UHFFFAOYSA-N
XLogP2.18
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one?
The IUPAC name of 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one (CID 88735805) is 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one.
What is the SMILES notation for 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one?
The canonical SMILES for 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one is CC1(C)CC[N+]([O-])(CCCCN2CCN(c3ncc(F)cn3)CC2)C(=O)C1.
What is the InChIKey of 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one?
The InChIKey is BTDATYHODNSDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O2/c1-19(2)5-12-25(27,17(26)13-19)11-4-3-6-23-7-9-24(10-8-23)18-21-14-16(20)15-22-18/h14-15H,3-13H2,1-2H3.
What are the key properties of 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one?
1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one has a molecular weight of 379.48 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethyl-1-oxidopiperidin-1-ium-2-one is sourced from PubChem (CID 88735805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).