tert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate

C10H13ClN2O2 — CID 58386606

IUPACtert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate
SMILESCc1c(Cl)ncnc1C(=O)OC(C)(C)C
InChIInChI=1S/C10H13ClN2O2/c1-6-7(12-5-13-8(6)11)9(14)15-10(2,3)4/h5H,1-4H3
InChIKeyXCBXAJRWTXZOFU-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.39
Rot. Bonds1

About tert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate

tert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate (PubChem CID 58386606) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is tert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate
PubChem CID58386606
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Nametert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate
SMILESCc1c(Cl)ncnc1C(=O)OC(C)(C)C
InChIInChI=1S/C10H13ClN2O2/c1-6-7(12-5-13-8(6)11)9(14)15-10(2,3)4/h5H,1-4H3
InChIKeyXCBXAJRWTXZOFU-UHFFFAOYSA-N
XLogP2.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate (CID 58386606) is tert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate is Cc1c(Cl)ncnc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate?
The InChIKey is XCBXAJRWTXZOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-6-7(12-5-13-8(6)11)9(14)15-10(2,3)4/h5H,1-4H3.
What are the key properties of tert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate?
tert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate has a molecular weight of 228.68 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-5-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 58386606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).