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

C16H18BrFN4O — CID 11372439

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one
SMILESN[C@@H]1CCCN(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/t12-/m1/s1
InChIKeyMWHANMOPPONMJZ-GFCCVEGCSA-N
MW381.25 g/mol
LogP2.12
Rot. Bonds3

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

2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one (PubChem CID 11372439) has the molecular formula C16H18BrFN4O and a molecular weight of 381.25 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one
PubChem CID11372439
Molecular FormulaC16H18BrFN4O
Molecular Weight381.25 g/mol
Exact Mass380.06
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one
SMILESN[C@@H]1CCCN(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/t12-/m1/s1
InChIKeyMWHANMOPPONMJZ-GFCCVEGCSA-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-[(3R)-3-aminopiperidin-1-yl]-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one (CID 11372439) is 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one is N[C@@H]1CCCN(c2ncc(F)c(=O)n2Cc2ccccc2Br)C1.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one?
The InChIKey is MWHANMOPPONMJZ-GFCCVEGCSA-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/t12-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one?
2-[(3R)-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-[(3R)-3-aminopiperidin-1-yl]-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one is sourced from PubChem (CID 11372439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).