3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one

C17H25FN4O2 — CID 126899825

IUPAC3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCN2CCC(N3CC(CF)CC3=O)CC2)cn1
InChIInChI=1S/C17H25FN4O2/c1-13-8-16(23)21(12-19-13)7-6-20-4-2-15(3-5-20)22-11-14(10-18)9-17(22)24/h8,12,14-15H,2-7,9-11H2,1H3
InChIKeyMPTYRPKWGWRTAN-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.83
Rot. Bonds5

About 3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one

3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one (PubChem CID 126899825) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one
PubChem CID126899825
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Name3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCN2CCC(N3CC(CF)CC3=O)CC2)cn1
InChIInChI=1S/C17H25FN4O2/c1-13-8-16(23)21(12-19-13)7-6-20-4-2-15(3-5-20)22-11-14(10-18)9-17(22)24/h8,12,14-15H,2-7,9-11H2,1H3
InChIKeyMPTYRPKWGWRTAN-UHFFFAOYSA-N
XLogP0.83
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one (CID 126899825) is 3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CCN2CCC(N3CC(CF)CC3=O)CC2)cn1.
What is the InChIKey of 3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one?
The InChIKey is MPTYRPKWGWRTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O2/c1-13-8-16(23)21(12-19-13)7-6-20-4-2-15(3-5-20)22-11-14(10-18)9-17(22)24/h8,12,14-15H,2-7,9-11H2,1H3.
What are the key properties of 3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one?
3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one has a molecular weight of 336.41 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 126899825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).