6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione

C17H20BrFN4O2 — CID 23652764

IUPAC6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CCCC(N)C2)n(Cc2cc(F)ccc2Br)c1=O
InChIInChI=1S/C17H20BrFN4O2/c1-21-16(24)8-15(22-6-2-3-13(20)10-22)23(17(21)25)9-11-7-12(19)4-5-14(11)18/h4-5,7-8,13H,2-3,6,9-10,20H2,1H3
InChIKeyGZBXRROZKDWTHE-UHFFFAOYSA-N
MW411.28 g/mol
LogP1.42
Rot. Bonds3

About 6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione

6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione (PubChem CID 23652764) has the molecular formula C17H20BrFN4O2 and a molecular weight of 411.28 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione
PubChem CID23652764
Molecular FormulaC17H20BrFN4O2
Molecular Weight411.28 g/mol
Exact Mass410.08
IUPAC Name6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CCCC(N)C2)n(Cc2cc(F)ccc2Br)c1=O
InChIInChI=1S/C17H20BrFN4O2/c1-21-16(24)8-15(22-6-2-3-13(20)10-22)23(17(21)25)9-11-7-12(19)4-5-14(11)18/h4-5,7-8,13H,2-3,6,9-10,20H2,1H3
InChIKeyGZBXRROZKDWTHE-UHFFFAOYSA-N
XLogP1.42
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione (CID 23652764) is 6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione is Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2cc(F)ccc2Br)c1=O.
What is the InChIKey of 6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is GZBXRROZKDWTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN4O2/c1-21-16(24)8-15(22-6-2-3-13(20)10-22)23(17(21)25)9-11-7-12(19)4-5-14(11)18/h4-5,7-8,13H,2-3,6,9-10,20H2,1H3.
What are the key properties of 6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione?
6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 411.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 23652764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).