(5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one

C22H19N5O2S — CID 59387705

IUPAC(5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc3ccoc3c2)[C@@](C)(c2cc(-c3cnccn3)cs2)N=C1N
InChIInChI=1S/C22H19N5O2S/c1-22(18-10-15(12-30-18)16-11-24-6-7-25-16)19(20(28)27(2)21(23)26-22)14-4-3-13-5-8-29-17(13)9-14/h3-12,19H,1-2H3,(H2,23,26)/t19-,22+/m0/s1
InChIKeyYKEJOIOGVONARX-SIKLNZKXSA-N
MW417.49 g/mol
LogP3.74
Rot. Bonds3

About (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one

(5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one (PubChem CID 59387705) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one
PubChem CID59387705
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name(5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc3ccoc3c2)[C@@](C)(c2cc(-c3cnccn3)cs2)N=C1N
InChIInChI=1S/C22H19N5O2S/c1-22(18-10-15(12-30-18)16-11-24-6-7-25-16)19(20(28)27(2)21(23)26-22)14-4-3-13-5-8-29-17(13)9-14/h3-12,19H,1-2H3,(H2,23,26)/t19-,22+/m0/s1
InChIKeyYKEJOIOGVONARX-SIKLNZKXSA-N
XLogP3.74
TPSA97.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one (CID 59387705) is (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one is CN1C(=O)[C@H](c2ccc3ccoc3c2)[C@@](C)(c2cc(-c3cnccn3)cs2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one?
The InChIKey is YKEJOIOGVONARX-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-22(18-10-15(12-30-18)16-11-24-6-7-25-16)19(20(28)27(2)21(23)26-22)14-4-3-13-5-8-29-17(13)9-14/h3-12,19H,1-2H3,(H2,23,26)/t19-,22+/m0/s1.
What are the key properties of (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one has a molecular weight of 417.49 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-(4-pyrazin-2-ylthiophen-2-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 59387705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).