6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid

C14H18N2O5 — CID 71263729

IUPAC6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid
SMILESCc1nc(OC2CCC3(CC2)OCCO3)cc(C(=O)O)n1
InChIInChI=1S/C14H18N2O5/c1-9-15-11(13(17)18)8-12(16-9)21-10-2-4-14(5-3-10)19-6-7-20-14/h8,10H,2-7H2,1H3,(H,17,18)
InChIKeySPSHASZGBXLUHK-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.55
Rot. Bonds3

About 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid

6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid (PubChem CID 71263729) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid
PubChem CID71263729
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid
SMILESCc1nc(OC2CCC3(CC2)OCCO3)cc(C(=O)O)n1
InChIInChI=1S/C14H18N2O5/c1-9-15-11(13(17)18)8-12(16-9)21-10-2-4-14(5-3-10)19-6-7-20-14/h8,10H,2-7H2,1H3,(H,17,18)
InChIKeySPSHASZGBXLUHK-UHFFFAOYSA-N
XLogP1.55
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid (CID 71263729) is 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid is Cc1nc(OC2CCC3(CC2)OCCO3)cc(C(=O)O)n1.
What is the InChIKey of 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid?
The InChIKey is SPSHASZGBXLUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-15-11(13(17)18)8-12(16-9)21-10-2-4-14(5-3-10)19-6-7-20-14/h8,10H,2-7H2,1H3,(H,17,18).
What are the key properties of 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid?
6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 71263729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).