ethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate

C13H10Cl2N2O3 — CID 19934748

IUPACethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc(Cl)c1Oc1ccccc1
InChIInChI=1S/C13H10Cl2N2O3/c1-2-19-12(18)9-10(11(14)17-13(15)16-9)20-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyNYFAWTADJNVKGH-UHFFFAOYSA-N
MW313.14 g/mol
LogP3.75
Rot. Bonds4

About ethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate

ethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate (PubChem CID 19934748) has the molecular formula C13H10Cl2N2O3 and a molecular weight of 313.14 g/mol. Its IUPAC name is ethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate
PubChem CID19934748
Molecular FormulaC13H10Cl2N2O3
Molecular Weight313.14 g/mol
Exact Mass312.01
IUPAC Nameethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc(Cl)c1Oc1ccccc1
InChIInChI=1S/C13H10Cl2N2O3/c1-2-19-12(18)9-10(11(14)17-13(15)16-9)20-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyNYFAWTADJNVKGH-UHFFFAOYSA-N
XLogP3.75
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
diethyl 4-chloroquinoline-2,3-dicarboxylate
CID 169101735
ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
CID 155782315
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate
CID 2822561
ethyl cyclohepta[f]indazole-3-carboxylate
CID 150801024
ethyl 3,5-dichloropyrazine-2-carboxylate
CID 53419466
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
ethyl 3-chloro-5-methylpyrazine-2-carboxylate
CID 131280462
diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate
CID 139043399
diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane
CID 145166855
ethyl 2-phenoxy-6-prop-1-en-2-ylpyridine-3-carboxylate
CID 170718105

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate?
The IUPAC name of ethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate (CID 19934748) is ethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate is CCOC(=O)c1nc(Cl)nc(Cl)c1Oc1ccccc1.
What is the InChIKey of ethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate?
The InChIKey is NYFAWTADJNVKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3/c1-2-19-12(18)9-10(11(14)17-13(15)16-9)20-8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate?
ethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate has a molecular weight of 313.14 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate is sourced from PubChem (CID 19934748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).