ethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate

C12H13ClN4O2 — CID 118270813

IUPACethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc(-c2ccnn2C)c1C
InChIInChI=1S/C12H13ClN4O2/c1-4-19-11(18)10-7(2)9(15-12(13)16-10)8-5-6-14-17(8)3/h5-6H,4H2,1-3H3
InChIKeyVBFBHVNRKSYOMY-UHFFFAOYSA-N
MW280.72 g/mol
LogP2.02
Rot. Bonds3

About ethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate

ethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate (PubChem CID 118270813) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is ethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate
PubChem CID118270813
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Nameethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc(-c2ccnn2C)c1C
InChIInChI=1S/C12H13ClN4O2/c1-4-19-11(18)10-7(2)9(15-12(13)16-10)8-5-6-14-17(8)3/h5-6H,4H2,1-3H3
InChIKeyVBFBHVNRKSYOMY-UHFFFAOYSA-N
XLogP2.02
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate (CID 118270813) is ethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate is CCOC(=O)c1nc(Cl)nc(-c2ccnn2C)c1C.
What is the InChIKey of ethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate?
The InChIKey is VBFBHVNRKSYOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-4-19-11(18)10-7(2)9(15-12(13)16-10)8-5-6-14-17(8)3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate?
ethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate has a molecular weight of 280.72 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-methyl-6-(2-methylpyrazol-3-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 118270813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).