ethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate

C11H9F2N3O2S — CID 102973309

IUPACethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cscn2)nc1C(F)F
InChIInChI=1S/C11H9F2N3O2S/c1-2-18-11(17)6-3-14-10(7-4-19-5-15-7)16-8(6)9(12)13/h3-5,9H,2H2,1H3
InChIKeyFCGJQURBTLSSIV-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.71
Rot. Bonds4

About ethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate

ethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate (PubChem CID 102973309) has the molecular formula C11H9F2N3O2S and a molecular weight of 285.27 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate
PubChem CID102973309
Molecular FormulaC11H9F2N3O2S
Molecular Weight285.27 g/mol
Exact Mass285.04
IUPAC Nameethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cscn2)nc1C(F)F
InChIInChI=1S/C11H9F2N3O2S/c1-2-18-11(17)6-3-14-10(7-4-19-5-15-7)16-8(6)9(12)13/h3-5,9H,2H2,1H3
InChIKeyFCGJQURBTLSSIV-UHFFFAOYSA-N
XLogP2.71
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate (CID 102973309) is ethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cscn2)nc1C(F)F.
What is the InChIKey of ethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate?
The InChIKey is FCGJQURBTLSSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2S/c1-2-18-11(17)6-3-14-10(7-4-19-5-15-7)16-8(6)9(12)13/h3-5,9H,2H2,1H3.
What are the key properties of ethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate?
ethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate has a molecular weight of 285.27 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).