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

C20H25N3O3 — CID 170364036

IUPAC2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CC(COc3ccccc3C(C)(C)C)C2)n1
InChIInChI=1S/C20H25N3O3/c1-13-9-16(18(24)25)22-19(21-13)23-10-14(11-23)12-26-17-8-6-5-7-15(17)20(2,3)4/h5-9,14H,10-12H2,1-4H3,(H,24,25)
InChIKeyDHVHCLVXZDURIP-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.30
Rot. Bonds5

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

2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 170364036) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
PubChem CID170364036
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CC(COc3ccccc3C(C)(C)C)C2)n1
InChIInChI=1S/C20H25N3O3/c1-13-9-16(18(24)25)22-19(21-13)23-10-14(11-23)12-26-17-8-6-5-7-15(17)20(2,3)4/h5-9,14H,10-12H2,1-4H3,(H,24,25)
InChIKeyDHVHCLVXZDURIP-UHFFFAOYSA-N
XLogP3.30
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.30
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]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (CID 170364036) is 2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CC(COc3ccccc3C(C)(C)C)C2)n1.
What is the InChIKey of 2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is DHVHCLVXZDURIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13-9-16(18(24)25)22-19(21-13)23-10-14(11-23)12-26-17-8-6-5-7-15(17)20(2,3)4/h5-9,14H,10-12H2,1-4H3,(H,24,25).
What are the key properties of 2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 3.30, 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]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 170364036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).