4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one

C13H22N2O3 — CID 103240439

IUPAC4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCCCOCCOc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H22N2O3/c1-4-5-6-17-7-8-18-12-9-11(16)14-13(15-12)10(2)3/h9-10H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyVWVIBZKYHLHVQV-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.09
Rot. Bonds8

About 4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one

4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 103240439) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID103240439
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCCCOCCOc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H22N2O3/c1-4-5-6-17-7-8-18-12-9-11(16)14-13(15-12)10(2)3/h9-10H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyVWVIBZKYHLHVQV-UHFFFAOYSA-N
XLogP2.09
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 103240409
2-propan-2-yl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240554
4-(2,2,3,3,3-pentafluoropropoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103241794
4-(2,2-difluoroethoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103241909
2-ethyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 113792802
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-methoxypyrimidin-4(1H)-one
CID 12945281
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one (CID 103240439) is 4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one is CCCCOCCOc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is VWVIBZKYHLHVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-5-6-17-7-8-18-12-9-11(16)14-13(15-12)10(2)3/h9-10H,4-8H2,1-3H3,(H,14,15,16).
What are the key properties of 4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 254.33 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethoxy)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 103240439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).