8-(4-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone

C20H15FN4O4 — CID 45486512

IUPAC8-(4-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone
SMILESCc1nc2c(c3c1C(=O)C(Nc1ccc(F)cc1)=CC3=O)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H15FN4O4/c1-9-14-15(16-18(22-9)24(2)20(29)25(3)19(16)28)13(26)8-12(17(14)27)23-11-6-4-10(21)5-7-11/h4-8,23H,1-3H3
InChIKeyQPBSPBACMDCBFN-UHFFFAOYSA-N
MW394.36 g/mol
LogP1.45
Rot. Bonds2

About 8-(4-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone

8-(4-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone (PubChem CID 45486512) has the molecular formula C20H15FN4O4 and a molecular weight of 394.36 g/mol. Its IUPAC name is 8-(4-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone.

Molecular Properties

Compound Name8-(4-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone
PubChem CID45486512
Molecular FormulaC20H15FN4O4
Molecular Weight394.36 g/mol
Exact Mass394.11
IUPAC Name8-(4-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone
SMILESCc1nc2c(c3c1C(=O)C(Nc1ccc(F)cc1)=CC3=O)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H15FN4O4/c1-9-14-15(16-18(22-9)24(2)20(29)25(3)19(16)28)13(26)8-12(17(14)27)23-11-6-4-10(21)5-7-11/h4-8,23H,1-3H3
InChIKeyQPBSPBACMDCBFN-UHFFFAOYSA-N
XLogP1.45
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 51.45
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-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone?
The IUPAC name of 8-(4-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone (CID 45486512) is 8-(4-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone.
What is the SMILES notation for 8-(4-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone?
The canonical SMILES for 8-(4-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone is Cc1nc2c(c3c1C(=O)C(Nc1ccc(F)cc1)=CC3=O)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(4-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone?
The InChIKey is QPBSPBACMDCBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O4/c1-9-14-15(16-18(22-9)24(2)20(29)25(3)19(16)28)13(26)8-12(17(14)27)23-11-6-4-10(21)5-7-11/h4-8,23H,1-3H3.
What are the key properties of 8-(4-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone?
8-(4-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone has a molecular weight of 394.36 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluoroanilino)-2,4,6-trimethylpyrimido[4,5-c]isoquinoline-1,3,7,10-tetrone is sourced from PubChem (CID 45486512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).