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

C21H18N4O2S — CID 70169209

IUPAC2-[3-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile
SMILESCOc1ccc(COC2=NC=CC(CC#N)N2c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H18N4O2S/c1-26-17-8-6-15(7-9-17)14-27-20-23-13-11-16(10-12-22)25(20)21-24-18-4-2-3-5-19(18)28-21/h2-9,11,13,16H,10,14H2,1H3
InChIKeyHAUQESWGAACZRN-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.49
Rot. Bonds5

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

2-[3-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile (PubChem CID 70169209) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile
PubChem CID70169209
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile
SMILESCOc1ccc(COC2=NC=CC(CC#N)N2c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H18N4O2S/c1-26-17-8-6-15(7-9-17)14-27-20-23-13-11-16(10-12-22)25(20)21-24-18-4-2-3-5-19(18)28-21/h2-9,11,13,16H,10,14H2,1H3
InChIKeyHAUQESWGAACZRN-UHFFFAOYSA-N
XLogP4.49
TPSA70.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile (CID 70169209) is 2-[3-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile is COc1ccc(COC2=NC=CC(CC#N)N2c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile?
The InChIKey is HAUQESWGAACZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-26-17-8-6-15(7-9-17)14-27-20-23-13-11-16(10-12-22)25(20)21-24-18-4-2-3-5-19(18)28-21/h2-9,11,13,16H,10,14H2,1H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile?
2-[3-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile has a molecular weight of 390.47 g/mol, XLogP of 4.49, 5 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-[(4-methoxyphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 70169209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).