2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile

C44H38N10OS2 — CID 158236659

IUPAC2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile
SMILESCOc1ccc(CCNc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1.Cc1ccc(CCNc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C22H19N5OS.C22H19N5S/c1-28-16-8-6-15(7-9-16)10-12-24-22-25-13-11-18(27-22)17(14-23)21-26-19-4-2-3-5-20(19)29-21;1-15-6-8-16(9-7-15)10-12-24-22-25-13-11-18(27-22)17(14-23)21-26-19-4-2-3-5-20(19)28-21/h2-9,11,13,17H,10,12H2,1H3,(H,24,25,27);2-9,11,13,17H,10,12H2,1H3,(H,24,25,27)
InChIKeyGFAVIXXZMZDZBK-UHFFFAOYSA-N
MW786.99 g/mol
LogP9.11
Rot. Bonds13

About 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile

2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 158236659) has the molecular formula C44H38N10OS2 and a molecular weight of 786.99 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile
PubChem CID158236659
Molecular FormulaC44H38N10OS2
Molecular Weight786.99 g/mol
Exact Mass786.27
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile
SMILESCOc1ccc(CCNc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1.Cc1ccc(CCNc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C22H19N5OS.C22H19N5S/c1-28-16-8-6-15(7-9-16)10-12-24-22-25-13-11-18(27-22)17(14-23)21-26-19-4-2-3-5-20(19)29-21;1-15-6-8-16(9-7-15)10-12-24-22-25-13-11-18(27-22)17(14-23)21-26-19-4-2-3-5-20(19)28-21/h2-9,11,13,17H,10,12H2,1H3,(H,24,25,27);2-9,11,13,17H,10,12H2,1H3,(H,24,25,27)
InChIKeyGFAVIXXZMZDZBK-UHFFFAOYSA-N
XLogP9.11
TPSA158.21 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.99
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile (CID 158236659) is 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile is COc1ccc(CCNc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1.Cc1ccc(CCNc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is GFAVIXXZMZDZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS.C22H19N5S/c1-28-16-8-6-15(7-9-16)10-12-24-22-25-13-11-18(27-22)17(14-23)21-26-19-4-2-3-5-20(19)29-21;1-15-6-8-16(9-7-15)10-12-24-22-25-13-11-18(27-22)17(14-23)21-26-19-4-2-3-5-20(19)28-21/h2-9,11,13,17H,10,12H2,1H3,(H,24,25,27);2-9,11,13,17H,10,12H2,1H3,(H,24,25,27).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 786.99 g/mol, XLogP of 9.11, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 158236659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).