ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate

C12H9Cl2N3O2 — CID 71742725

IUPACethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(Cl)ncc2Cl)nc1
InChIInChI=1S/C12H9Cl2N3O2/c1-2-19-12(18)7-4-16-11(17-5-7)8-3-10(14)15-6-9(8)13/h3-6H,2H2,1H3
InChIKeyQNPDYGPBDDLZKC-UHFFFAOYSA-N
MW298.13 g/mol
LogP3.02
Rot. Bonds3

About ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate

ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate (PubChem CID 71742725) has the molecular formula C12H9Cl2N3O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate
PubChem CID71742725
Molecular FormulaC12H9Cl2N3O2
Molecular Weight298.13 g/mol
Exact Mass297.01
IUPAC Nameethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(Cl)ncc2Cl)nc1
InChIInChI=1S/C12H9Cl2N3O2/c1-2-19-12(18)7-4-16-11(17-5-7)8-3-10(14)15-6-9(8)13/h3-6H,2H2,1H3
InChIKeyQNPDYGPBDDLZKC-UHFFFAOYSA-N
XLogP3.02
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate
CID 174521887
ethyl 6-chloro-4-(2-chlorophenyl)pyridine-3-carboxylate
CID 87890311
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 5-chloro-4-methylpyridine-2-carboxylate
CID 13481444
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 1,4-dichloroisoquinoline-7-carboxylate
CID 18698389
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
ethyl 5-hydroxy-6-methylpyridine-3-carboxylate
CID 15619972
ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1H-pyrrole-3-carboxylate
CID 141373422

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate (CID 71742725) is ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cc(Cl)ncc2Cl)nc1.
What is the InChIKey of ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate?
The InChIKey is QNPDYGPBDDLZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2/c1-2-19-12(18)7-4-16-11(17-5-7)8-3-10(14)15-6-9(8)13/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate?
ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate has a molecular weight of 298.13 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 71742725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).