ethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate

C14H13ClFN3O3 — CID 59126924

IUPACethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Cl)c(F)c2)nc(N)c1OC
InChIInChI=1S/C14H13ClFN3O3/c1-3-22-14(20)10-11(21-2)12(17)19-13(18-10)7-4-5-8(15)9(16)6-7/h4-6H,3H2,1-2H3,(H2,17,18,19)
InChIKeyPNYZVWGBNSTMAT-UHFFFAOYSA-N
MW325.73 g/mol
LogP2.70
Rot. Bonds4

About ethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate

ethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate (PubChem CID 59126924) has the molecular formula C14H13ClFN3O3 and a molecular weight of 325.73 g/mol. Its IUPAC name is ethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate
PubChem CID59126924
Molecular FormulaC14H13ClFN3O3
Molecular Weight325.73 g/mol
Exact Mass325.06
IUPAC Nameethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Cl)c(F)c2)nc(N)c1OC
InChIInChI=1S/C14H13ClFN3O3/c1-3-22-14(20)10-11(21-2)12(17)19-13(18-10)7-4-5-8(15)9(16)6-7/h4-6H,3H2,1-2H3,(H2,17,18,19)
InChIKeyPNYZVWGBNSTMAT-UHFFFAOYSA-N
XLogP2.70
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate (CID 59126924) is ethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2ccc(Cl)c(F)c2)nc(N)c1OC.
What is the InChIKey of ethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate?
The InChIKey is PNYZVWGBNSTMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O3/c1-3-22-14(20)10-11(21-2)12(17)19-13(18-10)7-4-5-8(15)9(16)6-7/h4-6H,3H2,1-2H3,(H2,17,18,19).
What are the key properties of ethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate?
ethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate has a molecular weight of 325.73 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidine-4-carboxylate is sourced from PubChem (CID 59126924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).