2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one

C14H11Cl2N3O2 — CID 135496847

IUPAC2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1c(-c2cc(Cl)nc(Cl)c2)nc(O)c(CC)c1=O
InChIInChI=1S/C14H11Cl2N3O2/c1-3-5-19-12(8-6-10(15)17-11(16)7-8)18-13(20)9(4-2)14(19)21/h1,6-7,20H,4-5H2,2H3
InChIKeyRJDNWMMLABFHSD-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.51
Rot. Bonds3

About 2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one

2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one (PubChem CID 135496847) has the molecular formula C14H11Cl2N3O2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one.

Molecular Properties

Compound Name2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one
PubChem CID135496847
Molecular FormulaC14H11Cl2N3O2
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1c(-c2cc(Cl)nc(Cl)c2)nc(O)c(CC)c1=O
InChIInChI=1S/C14H11Cl2N3O2/c1-3-5-19-12(8-6-10(15)17-11(16)7-8)18-13(20)9(4-2)14(19)21/h1,6-7,20H,4-5H2,2H3
InChIKeyRJDNWMMLABFHSD-UHFFFAOYSA-N
XLogP2.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one?
The IUPAC name of 2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one (CID 135496847) is 2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one.
What is the SMILES notation for 2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one?
The canonical SMILES for 2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one is C#CCn1c(-c2cc(Cl)nc(Cl)c2)nc(O)c(CC)c1=O.
What is the InChIKey of 2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one?
The InChIKey is RJDNWMMLABFHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O2/c1-3-5-19-12(8-6-10(15)17-11(16)7-8)18-13(20)9(4-2)14(19)21/h1,6-7,20H,4-5H2,2H3.
What are the key properties of 2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one?
2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one has a molecular weight of 324.17 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-pyridinyl)-5-ethyl-6-hydroxy-3-prop-2-ynylpyrimidin-4-one is sourced from PubChem (CID 135496847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).