2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one

C24H29FN4O2 — CID 66727628

IUPAC2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)C(C)(c2cc(Nc3cccc4c3OC(C)(C)C4)ccc2F)N=C1N
InChIInChI=1S/C24H29FN4O2/c1-22(2)13-14-8-7-9-18(19(14)31-22)27-15-10-11-17(25)16(12-15)24(5)23(3,4)20(30)29(6)21(26)28-24/h7-12,27H,13H2,1-6H3,(H2,26,28)
InChIKeyQDMGMRCLOMBPAQ-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.31
Rot. Bonds3

About 2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one

2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 66727628) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID66727628
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)C(C)(c2cc(Nc3cccc4c3OC(C)(C)C4)ccc2F)N=C1N
InChIInChI=1S/C24H29FN4O2/c1-22(2)13-14-8-7-9-18(19(14)31-22)27-15-10-11-17(25)16(12-15)24(5)23(3,4)20(30)29(6)21(26)28-24/h7-12,27H,13H2,1-6H3,(H2,26,28)
InChIKeyQDMGMRCLOMBPAQ-UHFFFAOYSA-N
XLogP4.31
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of 2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 66727628) is 2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for 2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is CN1C(=O)C(C)(C)C(C)(c2cc(Nc3cccc4c3OC(C)(C)C4)ccc2F)N=C1N.
What is the InChIKey of 2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is QDMGMRCLOMBPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-22(2)13-14-8-7-9-18(19(14)31-22)27-15-10-11-17(25)16(12-15)24(5)23(3,4)20(30)29(6)21(26)28-24/h7-12,27H,13H2,1-6H3,(H2,26,28).
What are the key properties of 2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 424.52 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 66727628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).