2-tert-butylpyrimidine-5-carboxylic acid

C9H12N2O2 — CID 824799

IUPAC2-tert-butylpyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1ncc(C(=O)O)cn1
InChIInChI=1S/C9H12N2O2/c1-9(2,3)8-10-4-6(5-11-8)7(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeyYWTKTHQJHQUTGW-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.47
Rot. Bonds1

About 2-tert-butylpyrimidine-5-carboxylic acid

2-tert-butylpyrimidine-5-carboxylic acid (PubChem CID 824799) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-tert-butylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butylpyrimidine-5-carboxylic acid
PubChem CID824799
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-tert-butylpyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1ncc(C(=O)O)cn1
InChIInChI=1S/C9H12N2O2/c1-9(2,3)8-10-4-6(5-11-8)7(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeyYWTKTHQJHQUTGW-UHFFFAOYSA-N
XLogP1.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrimidine-5-carboxylic acid
CID 78346
2-(Morpholin-4-yl)pyrimidine-5-carboxylic acid
CID 3160979
Ethyl 4-amino-2-methylpyrimidine-5-carboxylate
CID 231662
4-Amino-2-methylpyrimidine-5-carboxylic acid
CID 345536
2-aminopyrimidine-5-carboxylic Acid
CID 7020367
4-Aminopyrimidine-5-carboxylic acid
CID 1201440
2-(Methylthio)pyrimidine-5-carboxylic acid
CID 3631794
2-Methoxypyrimidine-5-carboxylic acid
CID 6486618
Ethyl 5-pyrimidinecarboxylate
CID 4223810
2-Dimethylamino-pyrimidine-5-carboxylic acid
CID 255081
2,4-Diaminopyrimidine-5-carboxylic acid
CID 222670
Methyl 2-aminopyrimidine-5-carboxylate
CID 9793866

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-tert-butylpyrimidine-5-carboxylic acid (CID 824799) is 2-tert-butylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-tert-butylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-tert-butylpyrimidine-5-carboxylic acid is CC(C)(C)c1ncc(C(=O)O)cn1.
What is the InChIKey of 2-tert-butylpyrimidine-5-carboxylic acid?
The InChIKey is YWTKTHQJHQUTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-9(2,3)8-10-4-6(5-11-8)7(12)13/h4-5H,1-3H3,(H,12,13).
What are the key properties of 2-tert-butylpyrimidine-5-carboxylic acid?
2-tert-butylpyrimidine-5-carboxylic acid has a molecular weight of 180.21 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 824799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).