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

C90H77N17O8S4 — CID 173271636

IUPAC2-[(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
SMILESCOc1cc(COC2=NC=CC(CC#N)N2c2nc3ccccc3s2)cc(OC)c1OC.COc1ccc(CCOC2=NC=C[C@@H](CC#N)N2c2nc3ccccc3s2)cc1.N#CCC1C=CN=C(OCc2cccc(-c3ccccc3)c2)N1c1nc2ccccc2s1.N#CCC1C=CN=C(OCc2cccnc2)N1c1nc2ccccc2s1
InChIInChI=1S/C26H20N4OS.C23H22N4O4S.C22H20N4O2S.C19H15N5OS/c27-15-13-22-14-16-28-25(30(22)26-29-23-11-4-5-12-24(23)32-26)31-18-19-7-6-10-21(17-19)20-8-2-1-3-9-20;1-28-18-12-15(13-19(29-2)21(18)30-3)14-31-22-25-11-9-16(8-10-24)27(22)23-26-17-6-4-5-7-20(17)32-23;1-27-18-8-6-16(7-9-18)12-15-28-21-24-14-11-17(10-13-23)26(21)22-25-19-4-2-3-5-20(19)29-22;20-9-7-15-8-11-22-18(25-13-14-4-3-10-21-12-14)24(15)19-23-16-5-1-2-6-17(16)26-19/h1-12,14,16-17,22H,13,18H2;4-7,9,11-13,16H,8,14H2,1-3H3;2-9,11,14,17H,10,12,15H2,1H3;1-6,8,10-12,15H,7,13H2/t;;17-;/m..1./s1
InChIKeyLVLARQGKLYCZKA-YPATWDRESA-N
MW1652.98 g/mol
LogP19.08
Rot. Bonds22

About 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

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 (PubChem CID 173271636) has the molecular formula C90H77N17O8S4 and a molecular weight of 1652.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID173271636
Molecular FormulaC90H77N17O8S4
Molecular Weight1652.98 g/mol
Exact Mass1651.50
IUPAC Name2-[(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
SMILESCOc1cc(COC2=NC=CC(CC#N)N2c2nc3ccccc3s2)cc(OC)c1OC.COc1ccc(CCOC2=NC=C[C@@H](CC#N)N2c2nc3ccccc3s2)cc1.N#CCC1C=CN=C(OCc2cccc(-c3ccccc3)c2)N1c1nc2ccccc2s1.N#CCC1C=CN=C(OCc2cccnc2)N1c1nc2ccccc2s1
InChIInChI=1S/C26H20N4OS.C23H22N4O4S.C22H20N4O2S.C19H15N5OS/c27-15-13-22-14-16-28-25(30(22)26-29-23-11-4-5-12-24(23)32-26)31-18-19-7-6-10-21(17-19)20-8-2-1-3-9-20;1-28-18-12-15(13-19(29-2)21(18)30-3)14-31-22-25-11-9-16(8-10-24)27(22)23-26-17-6-4-5-7-20(17)32-23;1-27-18-8-6-16(7-9-18)12-15-28-21-24-14-11-17(10-13-23)26(21)22-25-19-4-2-3-5-20(19)29-22;20-9-7-15-8-11-22-18(25-13-14-4-3-10-21-12-14)24(15)19-23-16-5-1-2-6-17(16)26-19/h1-12,14,16-17,22H,13,18H2;4-7,9,11-13,16H,8,14H2,1-3H3;2-9,11,14,17H,10,12,15H2,1H3;1-6,8,10-12,15H,7,13H2/t;;17-;/m..1./s1
InChIKeyLVLARQGKLYCZKA-YPATWDRESA-N
XLogP19.08
TPSA295.85 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.98
LogP ≤ 519.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(COC2=NC=CC(CC#N)N2c2nc3ccccc3s2)cc(OC)c1OC.COc1ccc(CCOC2=NC=C[C@@H](CC#N)N2c2nc3ccccc3s2)cc1.N#CCC1C=CN=C(OCc2cccc(-c3ccccc3)c2)N1c1nc2ccccc2s1.N#CCC1C=CN=C(OCc2cccnc2)N1c1nc2ccccc2s1.
What is the InChIKey of 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?
The InChIKey is LVLARQGKLYCZKA-YPATWDRESA-N. The full InChI is InChI=1S/C26H20N4OS.C23H22N4O4S.C22H20N4O2S.C19H15N5OS/c27-15-13-22-14-16-28-25(30(22)26-29-23-11-4-5-12-24(23)32-26)31-18-19-7-6-10-21(17-19)20-8-2-1-3-9-20;1-28-18-12-15(13-19(29-2)21(18)30-3)14-31-22-25-11-9-16(8-10-24)27(22)23-26-17-6-4-5-7-20(17)32-23;1-27-18-8-6-16(7-9-18)12-15-28-21-24-14-11-17(10-13-23)26(21)22-25-19-4-2-3-5-20(19)29-22;20-9-7-15-8-11-22-18(25-13-14-4-3-10-21-12-14)24(15)19-23-16-5-1-2-6-17(16)26-19/h1-12,14,16-17,22H,13,18H2;4-7,9,11-13,16H,8,14H2,1-3H3;2-9,11,14,17H,10,12,15H2,1H3;1-6,8,10-12,15H,7,13H2/t;;17-;/m..1./s1.
What are the key properties of 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?
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 has a molecular weight of 1652.98 g/mol, XLogP of 19.08, 22 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173271636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).