ethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate

C10H8F6N2O2 — CID 13166299

IUPACethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C10H8F6N2O2/c1-3-20-7(19)5-4(2)17-8(10(14,15)16)18-6(5)9(11,12)13/h3H2,1-2H3
InChIKeyJQPBLSDDFYVOKN-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.00
Rot. Bonds2

About ethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 13166299) has the molecular formula C10H8F6N2O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is ethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID13166299
Molecular FormulaC10H8F6N2O2
Molecular Weight302.17 g/mol
Exact Mass302.05
IUPAC Nameethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C10H8F6N2O2/c1-3-20-7(19)5-4(2)17-8(10(14,15)16)18-6(5)9(11,12)13/h3H2,1-2H3
InChIKeyJQPBLSDDFYVOKN-UHFFFAOYSA-N
XLogP3.00
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate (CID 13166299) is ethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(C(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of ethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is JQPBLSDDFYVOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6N2O2/c1-3-20-7(19)5-4(2)17-8(10(14,15)16)18-6(5)9(11,12)13/h3H2,1-2H3.
What are the key properties of ethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 302.17 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 13166299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).