(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone

C20H15Cl2N3O3 — CID 24969033

IUPAC(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)ncn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C20H15Cl2N3O3/c21-16-12-6-7-25(9-13(12)17(22)19(27)18(16)26)20(28)15-8-14(23-10-24-15)11-4-2-1-3-5-11/h1-5,8,10,26-27H,6-7,9H2
InChIKeyRWKLMLNGNNGOMF-UHFFFAOYSA-N
MW416.26 g/mol
LogP4.06
Rot. Bonds2

About (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone

(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone (PubChem CID 24969033) has the molecular formula C20H15Cl2N3O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone
PubChem CID24969033
Molecular FormulaC20H15Cl2N3O3
Molecular Weight416.26 g/mol
Exact Mass415.05
IUPAC Name(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)ncn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C20H15Cl2N3O3/c21-16-12-6-7-25(9-13(12)17(22)19(27)18(16)26)20(28)15-8-14(23-10-24-15)11-4-2-1-3-5-11/h1-5,8,10,26-27H,6-7,9H2
InChIKeyRWKLMLNGNNGOMF-UHFFFAOYSA-N
XLogP4.06
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone?
The IUPAC name of (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone (CID 24969033) is (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone.
What is the SMILES notation for (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone?
The canonical SMILES for (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone is O=C(c1cc(-c2ccccc2)ncn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1.
What is the InChIKey of (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone?
The InChIKey is RWKLMLNGNNGOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O3/c21-16-12-6-7-25(9-13(12)17(22)19(27)18(16)26)20(28)15-8-14(23-10-24-15)11-4-2-1-3-5-11/h1-5,8,10,26-27H,6-7,9H2.
What are the key properties of (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone?
(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone has a molecular weight of 416.26 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone is sourced from PubChem (CID 24969033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).