5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one

C17H21N3O4 — CID 817051

IUPAC5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(=O)c1ccc(OCC(C)C)c(Cc2c(O)nc(N)[nH]c2=O)c1
InChIInChI=1S/C17H21N3O4/c1-9(2)8-24-14-5-4-11(10(3)21)6-12(14)7-13-15(22)19-17(18)20-16(13)23/h4-6,9H,7-8H2,1-3H3,(H4,18,19,20,22,23)
InChIKeyFJPNCFYITCEMFH-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.89
Rot. Bonds6

About 5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one

5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 817051) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one
PubChem CID817051
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(=O)c1ccc(OCC(C)C)c(Cc2c(O)nc(N)[nH]c2=O)c1
InChIInChI=1S/C17H21N3O4/c1-9(2)8-24-14-5-4-11(10(3)21)6-12(14)7-13-15(22)19-17(18)20-16(13)23/h4-6,9H,7-8H2,1-3H3,(H4,18,19,20,22,23)
InChIKeyFJPNCFYITCEMFH-UHFFFAOYSA-N
XLogP1.89
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one (CID 817051) is 5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one is CC(=O)c1ccc(OCC(C)C)c(Cc2c(O)nc(N)[nH]c2=O)c1.
What is the InChIKey of 5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is FJPNCFYITCEMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-9(2)8-24-14-5-4-11(10(3)21)6-12(14)7-13-15(22)19-17(18)20-16(13)23/h4-6,9H,7-8H2,1-3H3,(H4,18,19,20,22,23).
What are the key properties of 5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one?
5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 331.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-acetyl-2-(2-methylpropoxy)phenyl]methyl]-2-amino-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 817051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).