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

C22H23N3O6 — CID 165394107

IUPAC4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4cnc(N(CCO)CCO)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C22H23N3O6/c1-29-17-8-13-7-14-12-31-21(28)20(14)19(16(13)9-18(17)30-2)15-10-23-22(24-11-15)25(3-5-26)4-6-27/h7-11,26-27H,3-6,12H2,1-2H3
InChIKeyOGSOWJZTFRDMOK-UHFFFAOYSA-N
MW425.44 g/mol
LogP1.78
Rot. Bonds8

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

4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394107) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
PubChem CID165394107
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4cnc(N(CCO)CCO)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C22H23N3O6/c1-29-17-8-13-7-14-12-31-21(28)20(14)19(16(13)9-18(17)30-2)15-10-23-22(24-11-15)25(3-5-26)4-6-27/h7-11,26-27H,3-6,12H2,1-2H3
InChIKeyOGSOWJZTFRDMOK-UHFFFAOYSA-N
XLogP1.78
TPSA114.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (CID 165394107) is 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4cnc(N(CCO)CCO)nc4)c2cc1OC)C(=O)OC3.
What is the InChIKey of 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is OGSOWJZTFRDMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-29-17-8-13-7-14-12-31-21(28)20(14)19(16(13)9-18(17)30-2)15-10-23-22(24-11-15)25(3-5-26)4-6-27/h7-11,26-27H,3-6,12H2,1-2H3.
What are the key properties of 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 425.44 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).