2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one

C16H18BrFN4O — CID 68625788

IUPAC2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one
SMILESNC1CCCN(c2ncc(F)c(=O)n2Cc2ccccc2Br)C1
InChIInChI=1S/C16H18BrFN4O/c17-13-6-2-1-4-11(13)9-22-15(23)14(18)8-20-16(22)21-7-3-5-12(19)10-21/h1-2,4,6,8,12H,3,5,7,9-10,19H2
InChIKeyMWHANMOPPONMJZ-UHFFFAOYSA-N
MW381.25 g/mol
LogP2.12
Rot. Bonds3

About 2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one

2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one (PubChem CID 68625788) has the molecular formula C16H18BrFN4O and a molecular weight of 381.25 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one
PubChem CID68625788
Molecular FormulaC16H18BrFN4O
Molecular Weight381.25 g/mol
Exact Mass380.06
IUPAC Name2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one
SMILESNC1CCCN(c2ncc(F)c(=O)n2Cc2ccccc2Br)C1
InChIInChI=1S/C16H18BrFN4O/c17-13-6-2-1-4-11(13)9-22-15(23)14(18)8-20-16(22)21-7-3-5-12(19)10-21/h1-2,4,6,8,12H,3,5,7,9-10,19H2
InChIKeyMWHANMOPPONMJZ-UHFFFAOYSA-N
XLogP2.12
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one (CID 68625788) is 2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one is NC1CCCN(c2ncc(F)c(=O)n2Cc2ccccc2Br)C1.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one?
The InChIKey is MWHANMOPPONMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN4O/c17-13-6-2-1-4-11(13)9-22-15(23)14(18)8-20-16(22)21-7-3-5-12(19)10-21/h1-2,4,6,8,12H,3,5,7,9-10,19H2.
What are the key properties of 2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one?
2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one has a molecular weight of 381.25 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one is sourced from PubChem (CID 68625788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).