2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one

C9H14N2O3 — CID 178102829

IUPAC2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(COCCCO)n1
InChIInChI=1S/C9H14N2O3/c1-7-5-9(13)11-8(10-7)6-14-4-2-3-12/h5,12H,2-4,6H2,1H3,(H,10,11,13)
InChIKeyQVGQHCYZVOPULN-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.02
Rot. Bonds5

About 2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one

2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 178102829) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID178102829
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(COCCCO)n1
InChIInChI=1S/C9H14N2O3/c1-7-5-9(13)11-8(10-7)6-14-4-2-3-12/h5,12H,2-4,6H2,1H3,(H,10,11,13)
InChIKeyQVGQHCYZVOPULN-UHFFFAOYSA-N
XLogP-0.02
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.02
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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Related Compounds

2-(Hydroxymethyl)-6-methylpyrimidin-4(1H)-one
CID 135538364
2,6-Bis(methoxymethyl)-4(3H)-pyrimidinone
CID 135800645
4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890402
4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890403
2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136922757
2-(Ethoxymethyl)-6-hydroxy-3,4-dihydropyrimidin-4-one
CID 65668006
2-(Methoxymethyl)-6-methylpyrimidin-4(1H)-one
CID 135411137
6-(Ethoxymethyl)-4-hydroxy-2-(methoxymethyl)pyrimidine
CID 135800643
6-Ethyl-2-(methoxymethyl)pyrimidin-4-ol
CID 136140593
2-(Ethoxymethyl)-6-methyl-3,4-dihydropyrimidin-4-one
CID 136233928
2-(1-hydroxyethyl)-6-methylpyrimidin-4(3H)-one
CID 166640318
4-methyl-2-(prop-2-enoxymethyl)-1H-pyrimidin-6-one
CID 178102913

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one (CID 178102829) is 2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(COCCCO)n1.
What is the InChIKey of 2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is QVGQHCYZVOPULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-7-5-9(13)11-8(10-7)6-14-4-2-3-12/h5,12H,2-4,6H2,1H3,(H,10,11,13).
What are the key properties of 2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one?
2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 198.22 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxymethyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 178102829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).