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

C23H25N3O4 — CID 165394233

IUPAC4-[2-[butyl(methyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCCCCN(C)c1ncc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1
InChIInChI=1S/C23H25N3O4/c1-5-6-7-26(2)23-24-11-16(12-25-23)20-17-10-19(29-4)18(28-3)9-14(17)8-15-13-30-22(27)21(15)20/h8-12H,5-7,13H2,1-4H3
InChIKeyGHIXJLZQKZKNTE-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.22
Rot. Bonds7

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

4-[2-[butyl(methyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394233) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[2-[butyl(methyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name4-[2-[butyl(methyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
PubChem CID165394233
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name4-[2-[butyl(methyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCCCCN(C)c1ncc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1
InChIInChI=1S/C23H25N3O4/c1-5-6-7-26(2)23-24-11-16(12-25-23)20-17-10-19(29-4)18(28-3)9-14(17)8-15-13-30-22(27)21(15)20/h8-12H,5-7,13H2,1-4H3
InChIKeyGHIXJLZQKZKNTE-UHFFFAOYSA-N
XLogP4.22
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 165394256
4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride
CID 171059390
6,7-dimethoxy-4-[2-(N,3,4-trimethylanilino)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one
CID 165394407
4-[6-(diethylamino)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 165394194
6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride
CID 171059228
6,7-dimethoxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-1H-benzo[f][2]benzofuran-3-one
CID 165394276
N-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide
CID 165394309
6,7-dimethoxy-4-[6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
CID 165394332
6,7-dimethoxy-4-quinolin-7-yl-1H-benzo[f][2]benzofuran-3-one
CID 171059418
4-[4-[ethyl(2-methoxyethyl)amino]phenyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 165394147
6,7-dimethoxy-4-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
CID 165394405
6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
CID 171059358

Frequently Asked Questions

What is the IUPAC name of 4-[2-[butyl(methyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 4-[2-[butyl(methyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (CID 165394233) is 4-[2-[butyl(methyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 4-[2-[butyl(methyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 4-[2-[butyl(methyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is CCCCN(C)c1ncc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1.
What is the InChIKey of 4-[2-[butyl(methyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is GHIXJLZQKZKNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-6-7-26(2)23-24-11-16(12-25-23)20-17-10-19(29-4)18(28-3)9-14(17)8-15-13-30-22(27)21(15)20/h8-12H,5-7,13H2,1-4H3.
What are the key properties of 4-[2-[butyl(methyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
4-[2-[butyl(methyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 407.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[butyl(methyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).