2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one

C16H20N2O3 — CID 135538688

IUPAC2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCCCCOc1nc(Cc2ccc(OC)cc2)cc(=O)[nH]1
InChIInChI=1S/C16H20N2O3/c1-3-4-9-21-16-17-13(11-15(19)18-16)10-12-5-7-14(20-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18,19)
InChIKeyLOTUZERZUQHMGU-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.55
Rot. Bonds7

About 2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one

2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135538688) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135538688
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCCCCOc1nc(Cc2ccc(OC)cc2)cc(=O)[nH]1
InChIInChI=1S/C16H20N2O3/c1-3-4-9-21-16-17-13(11-15(19)18-16)10-12-5-7-14(20-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18,19)
InChIKeyLOTUZERZUQHMGU-UHFFFAOYSA-N
XLogP2.55
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one (CID 135538688) is 2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one is CCCCOc1nc(Cc2ccc(OC)cc2)cc(=O)[nH]1.
What is the InChIKey of 2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is LOTUZERZUQHMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-4-9-21-16-17-13(11-15(19)18-16)10-12-5-7-14(20-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18,19).
What are the key properties of 2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 288.35 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135538688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).