2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid

C12H18N2O4 — CID 106665179

IUPAC2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid
SMILESCOC(C)(C)CCOc1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C12H18N2O4/c1-8-9(10(15)16)7-13-11(14-8)18-6-5-12(2,3)17-4/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyPINPMJXDYYXUSF-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.68
Rot. Bonds6

About 2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid

2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 106665179) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid
PubChem CID106665179
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid
SMILESCOC(C)(C)CCOc1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C12H18N2O4/c1-8-9(10(15)16)7-13-11(14-8)18-6-5-12(2,3)17-4/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyPINPMJXDYYXUSF-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-(2-phenoxyethoxy)pyrimidine-5-carboxylic acid
CID 83181490
2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid
CID 107555073
N-[[2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine
CID 106667482
2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid
CID 83181790
2-(cyclopropylmethoxy)-4-methylpyrimidine-5-carboxylic acid
CID 23020305
N-[[2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 106667566
2-(2-methoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid
CID 116775077
4-(3-methoxy-3-methylbutoxy)-2,6-dimethylpyridine-3-carboxylic acid
CID 106668269
2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid
CID 103032563
4-methyl-2-(3-methylbutan-2-yloxy)pyrimidine-5-carboxylic acid
CID 83181940
5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid
CID 106666355
2-(methoxyamino)-4-methylpyrimidine-5-carboxylic acid
CID 90980975

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid (CID 106665179) is 2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid is COC(C)(C)CCOc1ncc(C(=O)O)c(C)n1.
What is the InChIKey of 2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is PINPMJXDYYXUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8-9(10(15)16)7-13-11(14-8)18-6-5-12(2,3)17-4/h7H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid?
2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 106665179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).