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

C23H14Cl2N4 — CID 102581752

IUPAC(2E)-2-[3,6-bis(4-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile
SMILESN#C/C=C1\C=C(c2ccc(Cl)cc2)N=C(c2ccccn2)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl2N4/c24-17-6-4-16(5-7-17)22-15-20(12-13-26)29(19-10-8-18(25)9-11-19)23(28-22)21-3-1-2-14-27-21/h1-12,14-15H/b20-12+
InChIKeyMPEZTFVVUAVKFY-UDWIEESQSA-N
MW417.30 g/mol
LogP6.10
Rot. Bonds3

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

(2E)-2-[3,6-bis(4-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile (PubChem CID 102581752) has the molecular formula C23H14Cl2N4 and a molecular weight of 417.30 g/mol. Its IUPAC name is (2E)-2-[3,6-bis(4-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[3,6-bis(4-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile
PubChem CID102581752
Molecular FormulaC23H14Cl2N4
Molecular Weight417.30 g/mol
Exact Mass416.06
IUPAC Name(2E)-2-[3,6-bis(4-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile
SMILESN#C/C=C1\C=C(c2ccc(Cl)cc2)N=C(c2ccccn2)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl2N4/c24-17-6-4-16(5-7-17)22-15-20(12-13-26)29(19-10-8-18(25)9-11-19)23(28-22)21-3-1-2-14-27-21/h1-12,14-15H/b20-12+
InChIKeyMPEZTFVVUAVKFY-UDWIEESQSA-N
XLogP6.10
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.30
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[2-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile
CID 71551030
4-(4-chlorophenyl)-2,6-dipyridin-2-ylpyridine
CID 10871645
6-(4-chlorophenyl)-2-pyridin-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10618480
2-[2-(4-chlorophenyl)pyrazol-3-yl]pyridine
CID 56956135
2-[2-(4-chlorophenyl)tetrazol-5-yl]pyridine
CID 58929318
4,6-dichloro-5-(4-chlorophenyl)-2-pyridin-2-ylpyrimidine
CID 79432804
(2E)-2-[2-(4-methylphenyl)pyrazino[1,2-a]pyrimidin-4-ylidene]acetonitrile
CID 102150755
2-(4-chlorophenyl)-4-methyl-5-pyridin-2-ylpyridine
CID 23550256
2-[2-(4-chlorophenyl)-4-pyridin-2-yl-1H-imidazol-5-yl]pyridine
CID 11099647
2-[2-(4-chlorophenyl)-4-pyridinyl]pyridine-4-carbonitrile
CID 162406878
2-(3-chloro-4-fluorophenyl)pyridine
CID 11644141
1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole]
CID 58250124

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3,6-bis(4-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[3,6-bis(4-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile (CID 102581752) is (2E)-2-[3,6-bis(4-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[3,6-bis(4-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[3,6-bis(4-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile is N#C/C=C1\C=C(c2ccc(Cl)cc2)N=C(c2ccccn2)N1c1ccc(Cl)cc1.
What is the InChIKey of (2E)-2-[3,6-bis(4-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile?
The InChIKey is MPEZTFVVUAVKFY-UDWIEESQSA-N. The full InChI is InChI=1S/C23H14Cl2N4/c24-17-6-4-16(5-7-17)22-15-20(12-13-26)29(19-10-8-18(25)9-11-19)23(28-22)21-3-1-2-14-27-21/h1-12,14-15H/b20-12+.
What are the key properties of (2E)-2-[3,6-bis(4-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile?
(2E)-2-[3,6-bis(4-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile has a molecular weight of 417.30 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3,6-bis(4-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-ylidene]acetonitrile is sourced from PubChem (CID 102581752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).