1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione

C16H19N3O3 — CID 2840187

IUPAC1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCC(C)/N=C/c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H19N3O3/c1-3-11(2)17-9-13-14(20)18-16(22)19(15(13)21)10-12-7-5-4-6-8-12/h4-9,11,21H,3,10H2,1-2H3,(H,18,20,22)/b17-9+
InChIKeyJKRTZVPGILQJJZ-RQZCQDPDSA-N
MW301.35 g/mol
LogP1.51
Rot. Bonds5

About 1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione

1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 2840187) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID2840187
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCC(C)/N=C/c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H19N3O3/c1-3-11(2)17-9-13-14(20)18-16(22)19(15(13)21)10-12-7-5-4-6-8-12/h4-9,11,21H,3,10H2,1-2H3,(H,18,20,22)/b17-9+
InChIKeyJKRTZVPGILQJJZ-RQZCQDPDSA-N
XLogP1.51
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 627302
N-[(E)-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]benzamide
CID 135421017
1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione
CID 136693012
5-(ethyliminomethyl)-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione
CID 137144670
6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 136815832
1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135481406
5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 3703645
1-(4-fluorophenyl)-6-hydroxy-5-[[(2R)-octan-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 135974368
1-benzyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione
CID 879865
1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 136916298
1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 3656484
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]pyrimidine-2,4-dione
CID 135420761

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione (CID 2840187) is 1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione is CCC(C)/N=C/c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is JKRTZVPGILQJJZ-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-3-11(2)17-9-13-14(20)18-16(22)19(15(13)21)10-12-7-5-4-6-8-12/h4-9,11,21H,3,10H2,1-2H3,(H,18,20,22)/b17-9+.
What are the key properties of 1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione?
1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 301.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 2840187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).