5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid

C16H18N2O3 — CID 62085770

IUPAC5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCc1cc(C)cc(Oc2cnc(C(C)C)nc2C(=O)O)c1
InChIInChI=1S/C16H18N2O3/c1-9(2)15-17-8-13(14(18-15)16(19)20)21-12-6-10(3)5-11(4)7-12/h5-9H,1-4H3,(H,19,20)
InChIKeyREILIPTWOWEFGW-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.71
Rot. Bonds4

About 5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid

5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 62085770) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID62085770
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCc1cc(C)cc(Oc2cnc(C(C)C)nc2C(=O)O)c1
InChIInChI=1S/C16H18N2O3/c1-9(2)15-17-8-13(14(18-15)16(19)20)21-12-6-10(3)5-11(4)7-12/h5-9H,1-4H3,(H,19,20)
InChIKeyREILIPTWOWEFGW-UHFFFAOYSA-N
XLogP3.71
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 62085770) is 5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid is Cc1cc(C)cc(Oc2cnc(C(C)C)nc2C(=O)O)c1.
What is the InChIKey of 5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is REILIPTWOWEFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-9(2)15-17-8-13(14(18-15)16(19)20)21-12-6-10(3)5-11(4)7-12/h5-9H,1-4H3,(H,19,20).
What are the key properties of 5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 62085770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).