5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione

C16H19N3O3 — CID 627302

IUPAC5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESCCC(C)/N=C/c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C16H19N3O3/c1-4-11(3)17-9-12-14(20)18-16(22)19(15(12)21)13-8-6-5-7-10(13)2/h5-9,11,21H,4H2,1-3H3,(H,18,20,22)/b17-9+
InChIKeyVRHPEYPFYBTTOL-RQZCQDPDSA-N
MW301.35 g/mol
LogP1.76
Rot. Bonds4

About 5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione

5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (PubChem CID 627302) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
PubChem CID627302
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESCCC(C)/N=C/c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C16H19N3O3/c1-4-11(3)17-9-12-14(20)18-16(22)19(15(12)21)13-8-6-5-7-10(13)2/h5-9,11,21H,4H2,1-3H3,(H,18,20,22)/b17-9+
InChIKeyVRHPEYPFYBTTOL-RQZCQDPDSA-N
XLogP1.76
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (CID 627302) is 5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is CCC(C)/N=C/c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O.
What is the InChIKey of 5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is VRHPEYPFYBTTOL-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-11(3)17-9-12-14(20)18-16(22)19(15(12)21)13-8-6-5-7-10(13)2/h5-9,11,21H,4H2,1-3H3,(H,18,20,22)/b17-9+.
What are the key properties of 5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 301.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 627302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).