4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid

C12H18N2O4 — CID 102973700

IUPAC4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OCCOCc1ncncc1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-5-4-17-7-10-9(11(15)16)6-13-8-14-10/h6,8H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyPLBXBHAJCCSEKI-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.51
Rot. Bonds6

About 4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid

4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid (PubChem CID 102973700) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid
PubChem CID102973700
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OCCOCc1ncncc1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-5-4-17-7-10-9(11(15)16)6-13-8-14-10/h6,8H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyPLBXBHAJCCSEKI-UHFFFAOYSA-N
XLogP1.51
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.51
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 4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid (CID 102973700) is 4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid is CC(C)(C)OCCOCc1ncncc1C(=O)O.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid?
The InChIKey is PLBXBHAJCCSEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,3)18-5-4-17-7-10-9(11(15)16)6-13-8-14-10/h6,8H,4-5,7H2,1-3H3,(H,15,16).
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid?
4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).