8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone

C21H17ClN4O4 — CID 130204921

IUPAC8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone
SMILESCCc1nc2c(c3c1C(=O)C(Nc1ccc(Cl)cc1)=CC3=O)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H17ClN4O4/c1-4-12-15-16(17-19(24-12)25(2)21(30)26(3)20(17)29)14(27)9-13(18(15)28)23-11-7-5-10(22)6-8-11/h5-9,23H,4H2,1-3H3
InChIKeyOIURVHWMWVWRQL-UHFFFAOYSA-N
MW424.84 g/mol
LogP2.22
Rot. Bonds3

About 8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone

8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone (PubChem CID 130204921) has the molecular formula C21H17ClN4O4 and a molecular weight of 424.84 g/mol. Its IUPAC name is 8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone.

Molecular Properties

Compound Name8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone
PubChem CID130204921
Molecular FormulaC21H17ClN4O4
Molecular Weight424.84 g/mol
Exact Mass424.09
IUPAC Name8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone
SMILESCCc1nc2c(c3c1C(=O)C(Nc1ccc(Cl)cc1)=CC3=O)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H17ClN4O4/c1-4-12-15-16(17-19(24-12)25(2)21(30)26(3)20(17)29)14(27)9-13(18(15)28)23-11-7-5-10(22)6-8-11/h5-9,23H,4H2,1-3H3
InChIKeyOIURVHWMWVWRQL-UHFFFAOYSA-N
XLogP2.22
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone?
The IUPAC name of 8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone (CID 130204921) is 8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone.
What is the SMILES notation for 8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone?
The canonical SMILES for 8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone is CCc1nc2c(c3c1C(=O)C(Nc1ccc(Cl)cc1)=CC3=O)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone?
The InChIKey is OIURVHWMWVWRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4/c1-4-12-15-16(17-19(24-12)25(2)21(30)26(3)20(17)29)14(27)9-13(18(15)28)23-11-7-5-10(22)6-8-11/h5-9,23H,4H2,1-3H3.
What are the key properties of 8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone?
8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone has a molecular weight of 424.84 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloroanilino)-6-ethyl-2,4-dimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone is sourced from PubChem (CID 130204921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).