ethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate

C9H11FN2O2 — CID 71359425

IUPACethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1C(C)F
InChIInChI=1S/C9H11FN2O2/c1-3-14-9(13)7-4-11-5-12-8(7)6(2)10/h4-6H,3H2,1-2H3
InChIKeySQFGVVVTVFQQMH-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.68
Rot. Bonds3

About ethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate

ethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate (PubChem CID 71359425) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is ethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate
PubChem CID71359425
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Nameethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1C(C)F
InChIInChI=1S/C9H11FN2O2/c1-3-14-9(13)7-4-11-5-12-8(7)6(2)10/h4-6H,3H2,1-2H3
InChIKeySQFGVVVTVFQQMH-UHFFFAOYSA-N
XLogP1.68
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate (CID 71359425) is ethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1C(C)F.
What is the InChIKey of ethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate?
The InChIKey is SQFGVVVTVFQQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2/c1-3-14-9(13)7-4-11-5-12-8(7)6(2)10/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate?
ethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate has a molecular weight of 198.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-fluoroethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 71359425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).