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

C16H19FN4O — CID 141346926

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-fluoropyrimidin-4-one
SMILESN[C@@H]1CCCN(c2ncc(F)c(=O)n2Cc2ccccc2)C1
InChIInChI=1S/C16H19FN4O/c17-14-9-19-16(20-8-4-7-13(18)11-20)21(15(14)22)10-12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11,18H2/t13-/m1/s1
InChIKeyRCHKSPXWJADLGH-CYBMUJFWSA-N
MW302.35 g/mol
LogP1.36
Rot. Bonds3

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

2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-fluoropyrimidin-4-one (PubChem CID 141346926) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-fluoropyrimidin-4-one
PubChem CID141346926
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-fluoropyrimidin-4-one
SMILESN[C@@H]1CCCN(c2ncc(F)c(=O)n2Cc2ccccc2)C1
InChIInChI=1S/C16H19FN4O/c17-14-9-19-16(20-8-4-7-13(18)11-20)21(15(14)22)10-12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11,18H2/t13-/m1/s1
InChIKeyRCHKSPXWJADLGH-CYBMUJFWSA-N
XLogP1.36
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-({2-[(3r)-3-Aminopiperidin-1-Yl]-5-Bromo-6-Oxopyrimidin-1(6h)-Yl}methyl)benzonitrile
CID 11246214
2-[2-(3-(r)-Aminopiperidin-1-yl)-5-fluoro-6-oxo-6h-pyrimidin-1-ylmethyl]benzonitrile
CID 11151568
2-[2-(3-(R)-Aminopiperidin-1-yl)-6-oxo-4-phenyl-6H-pyrimidin-1-ylmethyl]benzonitrile
CID 11188314
(R)-2-((2-(3-aminopiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1 (6H)-yl)methyl)-4-fluorobenzonitrile
CID 11233253
2-((2-(3-(R)-Aminopiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1(6H)-yl)methyl)-5-fluorobenzonitrile
CID 11256457
2-[2-(3-(R)-Amino-piperidin-1-yl)-5-prop-1-ynyl-6-oxo-6H-pyrimidin-1-ylmethyl]-benzonitrile
CID 11256520
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11269281
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11281817
2-[2-(3-(R)-Aminopiperidin-1-yl)-5-(2-fluorophenyl)-6-oxo-6Hpyrimidin-1-ylmethyl]benzonitrile
CID 11304224
2-[2-(3-(r)-Aminopiperidin-1-yl)-4,5-dimethyl-6-oxo-6h-pyrimidin-1-ylmethyl]benzonitrile
CID 11348315
2-[2-(3-(R)-Aminopiperidin-1-yl)-5-ethyl-6-oxo-6H-pyrimidin-1-ylmethyl]benzonitrile
CID 11359671
2-((2-(3-(R)-Aminopiperidin-1-yl)-5-bromo-6-oxopyrimidin-1(6H)-yl)methyl)-4-fluorobenzonitrile
CID 11373129

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-fluoropyrimidin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-fluoropyrimidin-4-one (CID 141346926) is 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-fluoropyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-fluoropyrimidin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-fluoropyrimidin-4-one is N[C@@H]1CCCN(c2ncc(F)c(=O)n2Cc2ccccc2)C1.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-fluoropyrimidin-4-one?
The InChIKey is RCHKSPXWJADLGH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19FN4O/c17-14-9-19-16(20-8-4-7-13(18)11-20)21(15(14)22)10-12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11,18H2/t13-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-fluoropyrimidin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-fluoropyrimidin-4-one has a molecular weight of 302.35 g/mol, XLogP of 1.36, 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-benzyl-5-fluoropyrimidin-4-one is sourced from PubChem (CID 141346926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).