2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one

C12H20N2O2 — CID 103240475

IUPAC2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one
SMILESCCc1nc(OCCCC(C)C)cc(=O)[nH]1
InChIInChI=1S/C12H20N2O2/c1-4-10-13-11(15)8-12(14-10)16-7-5-6-9(2)3/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyTXYWMKPWCKZUAG-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.15
Rot. Bonds6

About 2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one

2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one (PubChem CID 103240475) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one
PubChem CID103240475
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one
SMILESCCc1nc(OCCCC(C)C)cc(=O)[nH]1
InChIInChI=1S/C12H20N2O2/c1-4-10-13-11(15)8-12(14-10)16-7-5-6-9(2)3/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyTXYWMKPWCKZUAG-UHFFFAOYSA-N
XLogP2.15
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-4-ethoxy-6-hydroxypyrimidine
CID 12940703
2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240554
4-(2,2-difluoroethoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103241909
2-propan-2-yl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 113792803
2-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 113792805
2-Cyclopropyl-6-ethoxypyrimidin-4(1H)-one
CID 12945284
2-tert-butyl-4-ethoxy-1H-pyrimidin-6-one
CID 14279697
6-Methoxy-2-(propan-2-yl)pyrimidin-4(3H)-one
CID 23338958
sodium;4-amino-2-(2-methylpropyl)-1H-pyrimidin-6-one;ethanolate
CID 160661140
4-(2,2-dimethylpropoxy)-2-methyl-1H-pyrimidin-6-one
CID 166803033
2-cyclopropyl-4-propoxy-1H-pyrimidin-6-one
CID 12945288
2-Ethyl-6-propoxypyrimidin-4(1H)-one
CID 45117356

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one (CID 103240475) is 2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one is CCc1nc(OCCCC(C)C)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one?
The InChIKey is TXYWMKPWCKZUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-10-13-11(15)8-12(14-10)16-7-5-6-9(2)3/h8-9H,4-7H2,1-3H3,(H,13,14,15).
What are the key properties of 2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one?
2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one has a molecular weight of 224.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-methylpentoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103240475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).