2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

C21H27N3O3 — CID 162647548

IUPAC2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(C)(C)C)C2)n1
InChIInChI=1S/C21H27N3O3/c1-14-11-17(19(25)26)23-20(22-14)24-10-9-15(12-24)13-27-18-8-6-5-7-16(18)21(2,3)4/h5-8,11,15H,9-10,12-13H2,1-4H3,(H,25,26)
InChIKeyCGSPTCARSREFEK-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.69
Rot. Bonds5

About 2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 162647548) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
PubChem CID162647548
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(C)(C)C)C2)n1
InChIInChI=1S/C21H27N3O3/c1-14-11-17(19(25)26)23-20(22-14)24-10-9-15(12-24)13-27-18-8-6-5-7-16(18)21(2,3)4/h5-8,11,15H,9-10,12-13H2,1-4H3,(H,25,26)
InChIKeyCGSPTCARSREFEK-UHFFFAOYSA-N
XLogP3.69
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (CID 162647548) is 2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(C)(C)C)C2)n1.
What is the InChIKey of 2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is CGSPTCARSREFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-11-17(19(25)26)23-20(22-14)24-10-9-15(12-24)13-27-18-8-6-5-7-16(18)21(2,3)4/h5-8,11,15H,9-10,12-13H2,1-4H3,(H,25,26).
What are the key properties of 2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 369.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 162647548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).