3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one

C16H17BrFN3O — CID 143550049

IUPAC3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one
SMILESO=c1c(F)cnc(N2CCCCC2)n1Cc1ccccc1Br
InChIInChI=1S/C16H17BrFN3O/c17-13-7-3-2-6-12(13)11-21-15(22)14(18)10-19-16(21)20-8-4-1-5-9-20/h2-3,6-7,10H,1,4-5,8-9,11H2
InChIKeyMGARKLQHFSPEFQ-UHFFFAOYSA-N
MW366.23 g/mol
LogP3.18
Rot. Bonds3

About 3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one

3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one (PubChem CID 143550049) has the molecular formula C16H17BrFN3O and a molecular weight of 366.23 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one
PubChem CID143550049
Molecular FormulaC16H17BrFN3O
Molecular Weight366.23 g/mol
Exact Mass365.05
IUPAC Name3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one
SMILESO=c1c(F)cnc(N2CCCCC2)n1Cc1ccccc1Br
InChIInChI=1S/C16H17BrFN3O/c17-13-7-3-2-6-12(13)11-21-15(22)14(18)10-19-16(21)20-8-4-1-5-9-20/h2-3,6-7,10H,1,4-5,8-9,11H2
InChIKeyMGARKLQHFSPEFQ-UHFFFAOYSA-N
XLogP3.18
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(4-bromobenzyl)-5-fluoropyrimidine-2,4(1H,3H)-dione
CID 1115261
3-[(2-Bromo-4-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 25673454
3-(2-Bromo-benzyl)-2-chloro-5-fluoro-3H-pyrimidin-4-one
CID 11186192
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one
CID 11372439
5-Bromo-3-[(3-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-one
CID 21089598
2-Benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one
CID 58110634
2-[Benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one
CID 58110880
2-Benzylimino-5-bromo-3-[(4-fluorophenyl)methyl]-1-methylpyrimidin-4-one
CID 58122350
3-bromo-6-(4-fluorophenyl)-9-methyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 58122357
2-(Benzylamino)-5-bromo-3-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 58122389
2-(3-Aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one
CID 68625788
6-[4-(2-Bromo-5-fluoro-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one
CID 136102544

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one?
The IUPAC name of 3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one (CID 143550049) is 3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one is O=c1c(F)cnc(N2CCCCC2)n1Cc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one?
The InChIKey is MGARKLQHFSPEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O/c17-13-7-3-2-6-12(13)11-21-15(22)14(18)10-19-16(21)20-8-4-1-5-9-20/h2-3,6-7,10H,1,4-5,8-9,11H2.
What are the key properties of 3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one?
3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one has a molecular weight of 366.23 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one is sourced from PubChem (CID 143550049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).