3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile

C23H18N6O2S — CID 59387114

IUPAC3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile
SMILESCN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3nccnc3C#N)cs2)N=C1N
InChIInChI=1S/C23H18N6O2S/c1-23(18-10-15(12-32-18)20-16(11-24)26-6-7-27-20)19(21(30)29(2)22(25)28-23)14-3-4-17-13(9-14)5-8-31-17/h3-10,12,19H,1-2H3,(H2,25,28)/t19?,23-/m1/s1
InChIKeyVEUYMOVNQOXOAF-LEQGEALCSA-N
MW442.50 g/mol
LogP3.61
Rot. Bonds3

About 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile

3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile (PubChem CID 59387114) has the molecular formula C23H18N6O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile
PubChem CID59387114
Molecular FormulaC23H18N6O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Name3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile
SMILESCN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3nccnc3C#N)cs2)N=C1N
InChIInChI=1S/C23H18N6O2S/c1-23(18-10-15(12-32-18)20-16(11-24)26-6-7-27-20)19(21(30)29(2)22(25)28-23)14-3-4-17-13(9-14)5-8-31-17/h3-10,12,19H,1-2H3,(H2,25,28)/t19?,23-/m1/s1
InChIKeyVEUYMOVNQOXOAF-LEQGEALCSA-N
XLogP3.61
TPSA121.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile (CID 59387114) is 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile is CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3nccnc3C#N)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile?
The InChIKey is VEUYMOVNQOXOAF-LEQGEALCSA-N. The full InChI is InChI=1S/C23H18N6O2S/c1-23(18-10-15(12-32-18)20-16(11-24)26-6-7-27-20)19(21(30)29(2)22(25)28-23)14-3-4-17-13(9-14)5-8-31-17/h3-10,12,19H,1-2H3,(H2,25,28)/t19?,23-/m1/s1.
What are the key properties of 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile?
3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile has a molecular weight of 442.50 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 59387114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).