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

C25H19N5OS — CID 68949794

IUPAC2-[3-(1,3-benzothiazol-2-yl)-2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile
SMILESN#CCC1C=CN=C(OCc2ccc(-c3cccnc3)cc2)N1c1nc2ccccc2s1
InChIInChI=1S/C25H19N5OS/c26-13-11-21-12-15-28-24(30(21)25-29-22-5-1-2-6-23(22)32-25)31-17-18-7-9-19(10-8-18)20-4-3-14-27-16-20/h1-10,12,14-16,21H,11,17H2
InChIKeyPQAIVJCPASZXQZ-UHFFFAOYSA-N
MW437.53 g/mol
LogP5.55
Rot. Bonds5

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

2-[3-(1,3-benzothiazol-2-yl)-2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile (PubChem CID 68949794) has the molecular formula C25H19N5OS and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile
PubChem CID68949794
Molecular FormulaC25H19N5OS
Molecular Weight437.53 g/mol
Exact Mass437.13
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile
SMILESN#CCC1C=CN=C(OCc2ccc(-c3cccnc3)cc2)N1c1nc2ccccc2s1
InChIInChI=1S/C25H19N5OS/c26-13-11-21-12-15-28-24(30(21)25-29-22-5-1-2-6-23(22)32-25)31-17-18-7-9-19(10-8-18)20-4-3-14-27-16-20/h1-10,12,14-16,21H,11,17H2
InChIKeyPQAIVJCPASZXQZ-UHFFFAOYSA-N
XLogP5.55
TPSA74.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.55
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-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile (CID 68949794) is 2-[3-(1,3-benzothiazol-2-yl)-2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile is N#CCC1C=CN=C(OCc2ccc(-c3cccnc3)cc2)N1c1nc2ccccc2s1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile?
The InChIKey is PQAIVJCPASZXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5OS/c26-13-11-21-12-15-28-24(30(21)25-29-22-5-1-2-6-23(22)32-25)31-17-18-7-9-19(10-8-18)20-4-3-14-27-16-20/h1-10,12,14-16,21H,11,17H2.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile?
2-[3-(1,3-benzothiazol-2-yl)-2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile has a molecular weight of 437.53 g/mol, XLogP of 5.55, 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-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 68949794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).