2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile

C21H17N5OS — CID 77107257

IUPAC2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile
SMILESCCc1ccc(COc2nccc(C(C#N)c3nc4cnccc4s3)n2)cc1
InChIInChI=1S/C21H17N5OS/c1-2-14-3-5-15(6-4-14)13-27-21-24-10-7-17(26-21)16(11-22)20-25-18-12-23-9-8-19(18)28-20/h3-10,12,16H,2,13H2,1H3
InChIKeyQDFNMOQPYBCANS-UHFFFAOYSA-N
MW387.47 g/mol
LogP4.28
Rot. Bonds6

About 2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile

2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile (PubChem CID 77107257) has the molecular formula C21H17N5OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile
PubChem CID77107257
Molecular FormulaC21H17N5OS
Molecular Weight387.47 g/mol
Exact Mass387.12
IUPAC Name2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile
SMILESCCc1ccc(COc2nccc(C(C#N)c3nc4cnccc4s3)n2)cc1
InChIInChI=1S/C21H17N5OS/c1-2-14-3-5-15(6-4-14)13-27-21-24-10-7-17(26-21)16(11-22)20-25-18-12-23-9-8-19(18)28-20/h3-10,12,16H,2,13H2,1H3
InChIKeyQDFNMOQPYBCANS-UHFFFAOYSA-N
XLogP4.28
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile?
The IUPAC name of 2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile (CID 77107257) is 2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile.
What is the SMILES notation for 2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile?
The canonical SMILES for 2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile is CCc1ccc(COc2nccc(C(C#N)c3nc4cnccc4s3)n2)cc1.
What is the InChIKey of 2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile?
The InChIKey is QDFNMOQPYBCANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS/c1-2-14-3-5-15(6-4-14)13-27-21-24-10-7-17(26-21)16(11-22)20-25-18-12-23-9-8-19(18)28-20/h3-10,12,16H,2,13H2,1H3.
What are the key properties of 2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile?
2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile has a molecular weight of 387.47 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethylphenyl)methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile is sourced from PubChem (CID 77107257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).