4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid

C14H15N3O2 — CID 53215040

IUPAC4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1ncc(C(=O)O)c(Nc2ccccc2)n1
InChIInChI=1S/C14H15N3O2/c1-9(2)12-15-8-11(14(18)19)13(17-12)16-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyXWEXFQGLMZYJIB-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.04
Rot. Bonds4

About 4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid

4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 53215040) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID53215040
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1ncc(C(=O)O)c(Nc2ccccc2)n1
InChIInChI=1S/C14H15N3O2/c1-9(2)12-15-8-11(14(18)19)13(17-12)16-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyXWEXFQGLMZYJIB-UHFFFAOYSA-N
XLogP3.04
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 53215040) is 4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid is CC(C)c1ncc(C(=O)O)c(Nc2ccccc2)n1.
What is the InChIKey of 4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is XWEXFQGLMZYJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9(2)12-15-8-11(14(18)19)13(17-12)16-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 53215040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).