methyl 4-tert-butylpyrimidine-2-carboxylate

C10H14N2O2 — CID 116901231

IUPACmethyl 4-tert-butylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(C(C)(C)C)n1
InChIInChI=1S/C10H14N2O2/c1-10(2,3)7-5-6-11-8(12-7)9(13)14-4/h5-6H,1-4H3
InChIKeyHKTWVBBRZKMYGS-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.56
Rot. Bonds1

About methyl 4-tert-butylpyrimidine-2-carboxylate

methyl 4-tert-butylpyrimidine-2-carboxylate (PubChem CID 116901231) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl 4-tert-butylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-tert-butylpyrimidine-2-carboxylate
PubChem CID116901231
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Namemethyl 4-tert-butylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(C(C)(C)C)n1
InChIInChI=1S/C10H14N2O2/c1-10(2,3)7-5-6-11-8(12-7)9(13)14-4/h5-6H,1-4H3
InChIKeyHKTWVBBRZKMYGS-UHFFFAOYSA-N
XLogP1.56
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-tert-butylpyrimidine-2-carboxylate (CID 116901231) is methyl 4-tert-butylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-tert-butylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-tert-butylpyrimidine-2-carboxylate is COC(=O)c1nccc(C(C)(C)C)n1.
What is the InChIKey of methyl 4-tert-butylpyrimidine-2-carboxylate?
The InChIKey is HKTWVBBRZKMYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-10(2,3)7-5-6-11-8(12-7)9(13)14-4/h5-6H,1-4H3.
What are the key properties of methyl 4-tert-butylpyrimidine-2-carboxylate?
methyl 4-tert-butylpyrimidine-2-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butylpyrimidine-2-carboxylate is sourced from PubChem (CID 116901231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).