ethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one

C10H18N2O3 — CID 176574930

IUPACethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one
SMILESCC.Cn1ccc(OCCCO)nc1=O
InChIInChI=1S/C8H12N2O3.C2H6/c1-10-4-3-7(9-8(10)12)13-6-2-5-11;1-2/h3-4,11H,2,5-6H2,1H3;1-2H3
InChIKeyHMDOTCBDMMWINP-UHFFFAOYSA-N
MW214.27 g/mol
LogP0.57
Rot. Bonds4

About ethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one

ethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one (PubChem CID 176574930) has the molecular formula C10H18N2O3 and a molecular weight of 214.27 g/mol. Its IUPAC name is ethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one.

Molecular Properties

Compound Nameethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one
PubChem CID176574930
Molecular FormulaC10H18N2O3
Molecular Weight214.27 g/mol
Exact Mass214.13
IUPAC Nameethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one
SMILESCC.Cn1ccc(OCCCO)nc1=O
InChIInChI=1S/C8H12N2O3.C2H6/c1-10-4-3-7(9-8(10)12)13-6-2-5-11;1-2/h3-4,11H,2,5-6H2,1H3;1-2H3
InChIKeyHMDOTCBDMMWINP-UHFFFAOYSA-N
XLogP0.57
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one?
The IUPAC name of ethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one (CID 176574930) is ethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one.
What is the SMILES notation for ethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one?
The canonical SMILES for ethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one is CC.Cn1ccc(OCCCO)nc1=O.
What is the InChIKey of ethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one?
The InChIKey is HMDOTCBDMMWINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3.C2H6/c1-10-4-3-7(9-8(10)12)13-6-2-5-11;1-2/h3-4,11H,2,5-6H2,1H3;1-2H3.
What are the key properties of ethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one?
ethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one has a molecular weight of 214.27 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(3-hydroxypropoxy)-1-methylpyrimidin-2-one is sourced from PubChem (CID 176574930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).