3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one

C9H15N2O2+ — CID 123782033

IUPAC3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one
SMILESCc1cc(CC(C)C)[n+](O)c(=O)[nH]1
InChIInChI=1S/C9H14N2O2/c1-6(2)4-8-5-7(3)10-9(12)11(8)13/h5-6,13H,4H2,1-3H3/p+1
InChIKeyRXJDJWMQHVZFNO-UHFFFAOYSA-O
MW183.23 g/mol
LogP0.41
Rot. Bonds2

About 3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one

3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one (PubChem CID 123782033) has the molecular formula C9H15N2O2+ and a molecular weight of 183.23 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one
PubChem CID123782033
Molecular FormulaC9H15N2O2+
Molecular Weight183.23 g/mol
Exact Mass183.11
IUPAC Name3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one
SMILESCc1cc(CC(C)C)[n+](O)c(=O)[nH]1
InChIInChI=1S/C9H14N2O2/c1-6(2)4-8-5-7(3)10-9(12)11(8)13/h5-6,13H,4H2,1-3H3/p+1
InChIKeyRXJDJWMQHVZFNO-UHFFFAOYSA-O
XLogP0.41
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one?
The IUPAC name of 3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one (CID 123782033) is 3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one.
What is the SMILES notation for 3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one?
The canonical SMILES for 3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one is Cc1cc(CC(C)C)[n+](O)c(=O)[nH]1.
What is the InChIKey of 3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one?
The InChIKey is RXJDJWMQHVZFNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N2O2/c1-6(2)4-8-5-7(3)10-9(12)11(8)13/h5-6,13H,4H2,1-3H3/p+1.
What are the key properties of 3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one?
3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one has a molecular weight of 183.23 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-4-(2-methylpropyl)-1H-pyrimidin-3-ium-2-one is sourced from PubChem (CID 123782033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).