2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile

C16H15N5OS — CID 10268201

IUPAC2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile
SMILESCOCCNc1nccc(C(C#N)c2nc3ccccc3s2)n1
InChIInChI=1S/C16H15N5OS/c1-22-9-8-19-16-18-7-6-12(21-16)11(10-17)15-20-13-4-2-3-5-14(13)23-15/h2-7,11H,8-9H2,1H3,(H,18,19,21)
InChIKeyXWLZOTIIMHICFH-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.80
Rot. Bonds6

About 2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile

2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 10268201) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile
PubChem CID10268201
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile
SMILESCOCCNc1nccc(C(C#N)c2nc3ccccc3s2)n1
InChIInChI=1S/C16H15N5OS/c1-22-9-8-19-16-18-7-6-12(21-16)11(10-17)15-20-13-4-2-3-5-14(13)23-15/h2-7,11H,8-9H2,1H3,(H,18,19,21)
InChIKeyXWLZOTIIMHICFH-UHFFFAOYSA-N
XLogP2.80
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile
CID 11462309
2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile
CID 11360865
2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile
CID 157075194
2-(1,3-benzothiazol-2-yl)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile
CID 158301231
2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile
CID 160769411
2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile
CID 11485166
tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile
CID 69311078
2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
CID 71732793
acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
CID 160635054
2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 90783983
N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile
CID 87757766
methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate
CID 90752419

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile (CID 10268201) is 2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile is COCCNc1nccc(C(C#N)c2nc3ccccc3s2)n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is XWLZOTIIMHICFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-22-9-8-19-16-18-7-6-12(21-16)11(10-17)15-20-13-4-2-3-5-14(13)23-15/h2-7,11H,8-9H2,1H3,(H,18,19,21).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 325.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 10268201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).