(2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile

C24H17ClN4O — CID 71551030

IUPAC(2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile
SMILESCOc1ccc(C2=C/C(=C\C#N)N(c3ccccn3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C24H17ClN4O/c1-30-21-11-7-17(8-12-21)22-16-20(13-14-26)29(23-4-2-3-15-27-23)24(28-22)18-5-9-19(25)10-6-18/h2-13,15-16H,1H3/b20-13+
InChIKeyBIAVENYQIZOEKA-DEDYPNTBSA-N
MW412.88 g/mol
LogP5.46
Rot. Bonds4

About (2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile

(2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile (PubChem CID 71551030) has the molecular formula C24H17ClN4O and a molecular weight of 412.88 g/mol. Its IUPAC name is (2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile
PubChem CID71551030
Molecular FormulaC24H17ClN4O
Molecular Weight412.88 g/mol
Exact Mass412.11
IUPAC Name(2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile
SMILESCOc1ccc(C2=C/C(=C\C#N)N(c3ccccn3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C24H17ClN4O/c1-30-21-11-7-17(8-12-21)22-16-20(13-14-26)29(23-4-2-3-15-27-23)24(28-22)18-5-9-19(25)10-6-18/h2-13,15-16H,1H3/b20-13+
InChIKeyBIAVENYQIZOEKA-DEDYPNTBSA-N
XLogP5.46
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[3,6-bis(4-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile
CID 102581752
(2E)-2-[2-(4-chlorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
CID 71463238
(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)imidazol-4-one
CID 126003616
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
anisole;1,4-dichlorobenzene
CID 175517246
2-[5-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]pyridine
CID 56930184
4-chloro-6-(4-methoxyphenyl)-2-pyridin-2-ylpyrimidine-5-carbonitrile
CID 18525977
5-[4-(4-methoxyphenyl)phenyl]-2-pyridin-2-yl-1H-pyrazol-3-one
CID 51036276
5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 4262543
(2E)-2-[2-(4-methylphenyl)pyrazino[1,2-a]pyrimidin-4-ylidene]acetonitrile
CID 102150755
1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carbonitrile
CID 94962094
6-(4-chlorophenyl)-3-cyclohexyl-4-(4-methoxyphenyl)-4H-triazine
CID 134916261

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile (CID 71551030) is (2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile is COc1ccc(C2=C/C(=C\C#N)N(c3ccccn3)C(c3ccc(Cl)cc3)=N2)cc1.
What is the InChIKey of (2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile?
The InChIKey is BIAVENYQIZOEKA-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H17ClN4O/c1-30-21-11-7-17(8-12-21)22-16-20(13-14-26)29(23-4-2-3-15-27-23)24(28-22)18-5-9-19(25)10-6-18/h2-13,15-16H,1H3/b20-13+.
What are the key properties of (2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile?
(2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile has a molecular weight of 412.88 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile is sourced from PubChem (CID 71551030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).