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

C25H30FN3O2 — CID 58082881

IUPAC(6S)-2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(Cc3cccc4c3OC(C)(C)C4)ccc2F)N=C1N
InChIInChI=1S/C25H30FN3O2/c1-23(2)14-17-9-7-8-16(20(17)31-23)12-15-10-11-19(26)18(13-15)25(5)24(3,4)21(30)29(6)22(27)28-25/h7-11,13H,12,14H2,1-6H3,(H2,27,28)/t25-/m1/s1
InChIKeyNDJDJCUIALTPDI-RUZDIDTESA-N
MW423.53 g/mol
LogP4.16
Rot. Bonds3

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

(6S)-2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 58082881) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is (6S)-2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID58082881
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name(6S)-2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(Cc3cccc4c3OC(C)(C)C4)ccc2F)N=C1N
InChIInChI=1S/C25H30FN3O2/c1-23(2)14-17-9-7-8-16(20(17)31-23)12-15-10-11-19(26)18(13-15)25(5)24(3,4)21(30)29(6)22(27)28-25/h7-11,13H,12,14H2,1-6H3,(H2,27,28)/t25-/m1/s1
InChIKeyNDJDJCUIALTPDI-RUZDIDTESA-N
XLogP4.16
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
CID 16040323
(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
CID 17749735
2-amino-6-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11537623
2-Amino-6-(3'-methoxy-biphenyl-3-yl)-3,6-dimethyl-5,6-dihydro-3H-pyrimidin-4-one
CID 11594966
2-Amino-5-[3-(3-ethoxyphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 25063486
2'-amino-6-(3-fluoro-5-methoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321840
2'-amino-2,2,3'-trimethyl-6-phenylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321874
2'-amino-6-(2-fluoro-5-methoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68322072
2'-amino-2,2,3'-trimethyl-6-[3-(trifluoromethyl)phenyl]spiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68322078
2'-amino-6-(3-fluorophenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68322079
2-Amino-5-[3-(2-fluoro-3-methoxyphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 155517840
2-Amino-5-[3-(5-fluoro-2-methoxyphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 155530168

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 58082881) is (6S)-2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is CN1C(=O)C(C)(C)[C@@](C)(c2cc(Cc3cccc4c3OC(C)(C)C4)ccc2F)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is NDJDJCUIALTPDI-RUZDIDTESA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-23(2)14-17-9-7-8-16(20(17)31-23)12-15-10-11-19(26)18(13-15)25(5)24(3,4)21(30)29(6)22(27)28-25/h7-11,13H,12,14H2,1-6H3,(H2,27,28)/t25-/m1/s1.
What are the key properties of (6S)-2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
(6S)-2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 423.53 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 58082881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).