3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione

C16H18N2O5 — CID 102022279

IUPAC3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(CO)CO)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C16H18N2O5/c1-11-7-17(8-12(9-19)10-20)16(23)18(14(11)21)15(22)13-5-3-2-4-6-13/h2-7,12,19-20H,8-10H2,1H3
InChIKeyPNTYXYAJOXOSRC-UHFFFAOYSA-N
MW318.33 g/mol
LogP-0.39
Rot. Bonds5

About 3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione

3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione (PubChem CID 102022279) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione
PubChem CID102022279
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(CO)CO)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C16H18N2O5/c1-11-7-17(8-12(9-19)10-20)16(23)18(14(11)21)15(22)13-5-3-2-4-6-13/h2-7,12,19-20H,8-10H2,1H3
InChIKeyPNTYXYAJOXOSRC-UHFFFAOYSA-N
XLogP-0.39
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione (CID 102022279) is 3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CC(CO)CO)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is PNTYXYAJOXOSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-11-7-17(8-12(9-19)10-20)16(23)18(14(11)21)15(22)13-5-3-2-4-6-13/h2-7,12,19-20H,8-10H2,1H3.
What are the key properties of 3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione?
3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 318.33 g/mol, XLogP of -0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 102022279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).