ethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate

C14H12ClF2N3O3 — CID 59126934

IUPACethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(F)c(Cl)cc2F)nc(N)c1OC
InChIInChI=1S/C14H12ClF2N3O3/c1-3-23-14(21)10-11(22-2)12(18)20-13(19-10)6-4-9(17)7(15)5-8(6)16/h4-5H,3H2,1-2H3,(H2,18,19,20)
InChIKeyMHLANIUTZLQJPF-UHFFFAOYSA-N
MW343.72 g/mol
LogP2.84
Rot. Bonds4

About ethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate

ethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate (PubChem CID 59126934) has the molecular formula C14H12ClF2N3O3 and a molecular weight of 343.72 g/mol. Its IUPAC name is ethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate
PubChem CID59126934
Molecular FormulaC14H12ClF2N3O3
Molecular Weight343.72 g/mol
Exact Mass343.05
IUPAC Nameethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(F)c(Cl)cc2F)nc(N)c1OC
InChIInChI=1S/C14H12ClF2N3O3/c1-3-23-14(21)10-11(22-2)12(18)20-13(19-10)6-4-9(17)7(15)5-8(6)16/h4-5H,3H2,1-2H3,(H2,18,19,20)
InChIKeyMHLANIUTZLQJPF-UHFFFAOYSA-N
XLogP2.84
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.72
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate (CID 59126934) is ethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2cc(F)c(Cl)cc2F)nc(N)c1OC.
What is the InChIKey of ethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate?
The InChIKey is MHLANIUTZLQJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N3O3/c1-3-23-14(21)10-11(22-2)12(18)20-13(19-10)6-4-9(17)7(15)5-8(6)16/h4-5H,3H2,1-2H3,(H2,18,19,20).
What are the key properties of ethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate?
ethyl 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate has a molecular weight of 343.72 g/mol, XLogP of 2.84, 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-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylate is sourced from PubChem (CID 59126934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).