ethyl 4-tert-butylpyrimidine-2-carboxylate

C11H16N2O2 — CID 71290698

IUPACethyl 4-tert-butylpyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(C(C)(C)C)n1
InChIInChI=1S/C11H16N2O2/c1-5-15-10(14)9-12-7-6-8(13-9)11(2,3)4/h6-7H,5H2,1-4H3
InChIKeyVDQZXMGMBUHBEO-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.95
Rot. Bonds2

About ethyl 4-tert-butylpyrimidine-2-carboxylate

ethyl 4-tert-butylpyrimidine-2-carboxylate (PubChem CID 71290698) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 4-tert-butylpyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butylpyrimidine-2-carboxylate
PubChem CID71290698
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nameethyl 4-tert-butylpyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(C(C)(C)C)n1
InChIInChI=1S/C11H16N2O2/c1-5-15-10(14)9-12-7-6-8(13-9)11(2,3)4/h6-7H,5H2,1-4H3
InChIKeyVDQZXMGMBUHBEO-UHFFFAOYSA-N
XLogP1.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-tert-butylpyrimidine-2-carboxylate
CID 116901231
ethyl 2-(2-chloropyrimidin-4-yl)-2-methylpropanoate
CID 88573880
ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate
CID 90860758
ethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate
CID 167914858
ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate
CID 116903632
ethyl 4-tert-butyl-1,3-thiazole-2-carboxylate
CID 21075145
2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 112751497
CID 163395737
CID 163395737
ethyl 2-(4-tert-butyl-2-pyridinyl)pyridine-4-carboxylate
CID 122378001
ethyl 1,3,5-triazine-2-carboxylate
CID 23260906
ethyl 4-(2-chloropyrimidin-4-yl)benzoate
CID 11065261
ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 71304242

Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butylpyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-tert-butylpyrimidine-2-carboxylate (CID 71290698) is ethyl 4-tert-butylpyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-tert-butylpyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-tert-butylpyrimidine-2-carboxylate is CCOC(=O)c1nccc(C(C)(C)C)n1.
What is the InChIKey of ethyl 4-tert-butylpyrimidine-2-carboxylate?
The InChIKey is VDQZXMGMBUHBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-5-15-10(14)9-12-7-6-8(13-9)11(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 4-tert-butylpyrimidine-2-carboxylate?
ethyl 4-tert-butylpyrimidine-2-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butylpyrimidine-2-carboxylate is sourced from PubChem (CID 71290698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).