2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile

C23H23N5OS — CID 68950340

IUPAC2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile
SMILESCN(C)Cc1cccc(COC2=NC=CC(CC#N)N2c2nc3ccccc3s2)c1
InChIInChI=1S/C23H23N5OS/c1-27(2)15-17-6-5-7-18(14-17)16-29-22-25-13-11-19(10-12-24)28(22)23-26-20-8-3-4-9-21(20)30-23/h3-9,11,13-14,19H,10,15-16H2,1-2H3
InChIKeyVFKZGALUCWDJRR-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.55
Rot. Bonds6

About 2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile

2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile (PubChem CID 68950340) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile
PubChem CID68950340
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile
SMILESCN(C)Cc1cccc(COC2=NC=CC(CC#N)N2c2nc3ccccc3s2)c1
InChIInChI=1S/C23H23N5OS/c1-27(2)15-17-6-5-7-18(14-17)16-29-22-25-13-11-19(10-12-24)28(22)23-26-20-8-3-4-9-21(20)30-23/h3-9,11,13-14,19H,10,15-16H2,1-2H3
InChIKeyVFKZGALUCWDJRR-UHFFFAOYSA-N
XLogP4.55
TPSA64.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile with MolForge

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Related Compounds

2-[3-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile
CID 70169209
2-[3-(1,3-benzothiazol-2-yl)-2-[(4-pyridin-2-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile
CID 68951670
2-[3-(1,3-benzothiazol-2-yl)-2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile
CID 68949794
2-[3-(1,3-benzothiazol-2-yl)-2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile
CID 68952000
2-[3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile
CID 68954121
2-[(4R)-3-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenyl)ethoxy]-4H-pyrimidin-4-yl]acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-2-[(3-phenylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-2-(pyridin-3-ylmethoxy)-4H-pyrimidin-4-yl]acetonitrile;2-[3-(1,3-benzothiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile
CID 173271636
[3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate
CID 70624496
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-phenylmethoxybenzamide
CID 9392276
3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline
CID 104631257
CID 58036200
CID 58036200
1-(1,3-benzothiazol-2-yl)-3-benzyl-8-methoxy-2,4-dihydroquinazoline-2,4-diamine
CID 67463336
1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66051637

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile (CID 68950340) is 2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile is CN(C)Cc1cccc(COC2=NC=CC(CC#N)N2c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile?
The InChIKey is VFKZGALUCWDJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-27(2)15-17-6-5-7-18(14-17)16-29-22-25-13-11-19(10-12-24)28(22)23-26-20-8-3-4-9-21(20)30-23/h3-9,11,13-14,19H,10,15-16H2,1-2H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile?
2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile has a molecular weight of 417.54 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-2-[[3-[(dimethylamino)methyl]phenyl]methoxy]-4H-pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 68950340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).