6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one

C23H24N4O4 — CID 165394108

IUPAC6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4cnc(N5CCN(C)CC5)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C23H24N4O4/c1-26-4-6-27(7-5-26)23-24-11-16(12-25-23)20-17-10-19(30-3)18(29-2)9-14(17)8-15-13-31-22(28)21(15)20/h8-12H,4-7,13H2,1-3H3
InChIKeyPQQYJLXVFUBFQJ-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.74
Rot. Bonds4

About 6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one

6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394108) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one
PubChem CID165394108
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4cnc(N5CCN(C)CC5)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C23H24N4O4/c1-26-4-6-27(7-5-26)23-24-11-16(12-25-23)20-17-10-19(30-3)18(29-2)9-14(17)8-15-13-31-22(28)21(15)20/h8-12H,4-7,13H2,1-3H3
InChIKeyPQQYJLXVFUBFQJ-UHFFFAOYSA-N
XLogP2.74
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one (CID 165394108) is 6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4cnc(N5CCN(C)CC5)nc4)c2cc1OC)C(=O)OC3.
What is the InChIKey of 6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is PQQYJLXVFUBFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-26-4-6-27(7-5-26)23-24-11-16(12-25-23)20-17-10-19(30-3)18(29-2)9-14(17)8-15-13-31-22(28)21(15)20/h8-12H,4-7,13H2,1-3H3.
What are the key properties of 6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one?
6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 420.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).