4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one

C11H18N2O3 — CID 63611442

IUPAC4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one
SMILESCCCOCc1nc(O)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C11H18N2O3/c1-4-5-16-6-8-12-10(14)9(7(2)3)11(15)13-8/h7H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyBWLONTDIIOILLY-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.53
Rot. Bonds5

About 4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one

4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one (PubChem CID 63611442) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one
PubChem CID63611442
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one
SMILESCCCOCc1nc(O)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C11H18N2O3/c1-4-5-16-6-8-12-10(14)9(7(2)3)11(15)13-8/h7H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyBWLONTDIIOILLY-UHFFFAOYSA-N
XLogP1.53
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
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 4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one (CID 63611442) is 4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one is CCCOCc1nc(O)c(C(C)C)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is BWLONTDIIOILLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-5-16-6-8-12-10(14)9(7(2)3)11(15)13-8/h7H,4-6H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one?
4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 226.28 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-propan-2-yl-2-(propoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 63611442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).