4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one

C11H18N2O3 — CID 103241775

IUPAC4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OCCC(C)(C)C)nc[nH]c1=O
InChIInChI=1S/C11H18N2O3/c1-11(2,3)5-6-16-10-8(15-4)9(14)12-7-13-10/h7H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyLDPJCEFKELFBJC-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.59
Rot. Bonds4

About 4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one

4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 103241775) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one
PubChem CID103241775
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OCCC(C)(C)C)nc[nH]c1=O
InChIInChI=1S/C11H18N2O3/c1-11(2,3)5-6-16-10-8(15-4)9(14)12-7-13-10/h7H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyLDPJCEFKELFBJC-UHFFFAOYSA-N
XLogP1.59
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 103241914
5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 103241926
5-butoxy-4-hydroxy-1H-pyrimidin-6-one
CID 69937300
4-heptoxy-5-methoxy-1H-pyrimidin-6-one
CID 103240423
5-methoxy-4-[(2-methylpropan-2-yl)oxy]-1H-pyrimidin-6-one
CID 103240453
5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one
CID 103240473
5-methoxy-4-(2-methylbutan-2-yloxy)-1H-pyrimidin-6-one
CID 103240483
4-hexoxy-5-methoxy-1H-pyrimidin-6-one
CID 103240492
4-cyclopentyloxy-5-methoxy-1H-pyrimidin-6-one
CID 103240525
4-ethoxy-5-methoxy-1H-pyrimidin-6-one
CID 103240575
4-(2-ethoxyethoxy)-5-methoxy-1H-pyrimidin-6-one
CID 103240585
5-methoxy-4-(3-methylbutoxy)-1H-pyrimidin-6-one
CID 103240608

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one (CID 103241775) is 4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one is COc1c(OCCC(C)(C)C)nc[nH]c1=O.
What is the InChIKey of 4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is LDPJCEFKELFBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)5-6-16-10-8(15-4)9(14)12-7-13-10/h7H,5-6H2,1-4H3,(H,12,13,14).
What are the key properties of 4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one?
4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 226.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 103241775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).