methyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C13H13Cl2N3O3 — CID 19048544

IUPACmethyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1N=C(c2cc(Cl)nc(Cl)c2)NC(=O)C1C(=O)OC
InChIInChI=1S/C13H13Cl2N3O3/c1-3-7-10(13(20)21-2)12(19)18-11(16-7)6-4-8(14)17-9(15)5-6/h4-5,7,10H,3H2,1-2H3,(H,16,18,19)
InChIKeyAKHDQGVVWAJPBM-UHFFFAOYSA-N
MW330.17 g/mol
LogP1.83
Rot. Bonds3

About methyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

methyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 19048544) has the molecular formula C13H13Cl2N3O3 and a molecular weight of 330.17 g/mol. Its IUPAC name is methyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID19048544
Molecular FormulaC13H13Cl2N3O3
Molecular Weight330.17 g/mol
Exact Mass329.03
IUPAC Namemethyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1N=C(c2cc(Cl)nc(Cl)c2)NC(=O)C1C(=O)OC
InChIInChI=1S/C13H13Cl2N3O3/c1-3-7-10(13(20)21-2)12(19)18-11(16-7)6-4-8(14)17-9(15)5-6/h4-5,7,10H,3H2,1-2H3,(H,16,18,19)
InChIKeyAKHDQGVVWAJPBM-UHFFFAOYSA-N
XLogP1.83
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 19048544) is methyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCC1N=C(c2cc(Cl)nc(Cl)c2)NC(=O)C1C(=O)OC.
What is the InChIKey of methyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AKHDQGVVWAJPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O3/c1-3-7-10(13(20)21-2)12(19)18-11(16-7)6-4-8(14)17-9(15)5-6/h4-5,7,10H,3H2,1-2H3,(H,16,18,19).
What are the key properties of methyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
methyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 330.17 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 19048544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).