2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile

C18H20N6S — CID 11462309

IUPAC2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile
SMILESCNCC(C)CNc1nccc(C(C#N)c2nc3ccccc3s2)n1
InChIInChI=1S/C18H20N6S/c1-12(10-20-2)11-22-18-21-8-7-14(24-18)13(9-19)17-23-15-5-3-4-6-16(15)25-17/h3-8,12-13,20H,10-11H2,1-2H3,(H,21,22,24)
InChIKeyXJLPTRIVXUZYHJ-UHFFFAOYSA-N
MW352.47 g/mol
LogP3.01
Rot. Bonds7

About 2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile

2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile (PubChem CID 11462309) has the molecular formula C18H20N6S and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile
PubChem CID11462309
Molecular FormulaC18H20N6S
Molecular Weight352.47 g/mol
Exact Mass352.15
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile
SMILESCNCC(C)CNc1nccc(C(C#N)c2nc3ccccc3s2)n1
InChIInChI=1S/C18H20N6S/c1-12(10-20-2)11-22-18-21-8-7-14(24-18)13(9-19)17-23-15-5-3-4-6-16(15)25-17/h3-8,12-13,20H,10-11H2,1-2H3,(H,21,22,24)
InChIKeyXJLPTRIVXUZYHJ-UHFFFAOYSA-N
XLogP3.01
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile
CID 10268201
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-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
2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidine-4-carbonitrile
CID 107552672
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-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
CID 71732793
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
acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
CID 160635054
2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
CID 90941252
2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 4289793

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile (CID 11462309) is 2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile is CNCC(C)CNc1nccc(C(C#N)c2nc3ccccc3s2)n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile?
The InChIKey is XJLPTRIVXUZYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6S/c1-12(10-20-2)11-22-18-21-8-7-14(24-18)13(9-19)17-23-15-5-3-4-6-16(15)25-17/h3-8,12-13,20H,10-11H2,1-2H3,(H,21,22,24).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile has a molecular weight of 352.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 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-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 11462309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).