2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile

C18H23N5O2 — CID 163841998

IUPAC2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile
SMILESCN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc2ccccc2C#N)C1O
InChIInChI=1S/C18H23N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15,18,25H,4,7-8,11-12,20H2,1H3/t15-,18?/m1/s1
InChIKeyOMUQJPMCQJZXMX-NNJIEVJOSA-N
MW341.42 g/mol
LogP0.37
Rot. Bonds3

About 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile

2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile (PubChem CID 163841998) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile
PubChem CID163841998
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile
SMILESCN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc2ccccc2C#N)C1O
InChIInChI=1S/C18H23N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15,18,25H,4,7-8,11-12,20H2,1H3/t15-,18?/m1/s1
InChIKeyOMUQJPMCQJZXMX-NNJIEVJOSA-N
XLogP0.37
TPSA96.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane
CID 158966488
6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile
CID 142202364
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-2-methylidene-4H-pyrimidin-1-yl]methyl]benzonitrile
CID 126639882
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuteriomethyl)pyrimidin-1-yl]methyl]benzonitrile
CID 71313111
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]benzonitrile
CID 129009613
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 16658243
2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 53312325
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11392716
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile (CID 163841998) is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile is CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc2ccccc2C#N)C1O.
What is the InChIKey of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is OMUQJPMCQJZXMX-NNJIEVJOSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15,18,25H,4,7-8,11-12,20H2,1H3/t15-,18?/m1/s1.
What are the key properties of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile?
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 341.42 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 163841998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).