4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile

C21H15ClN6O — CID 16723686

IUPAC4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(/C=C/C#N)cc(Cl)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H15ClN6O/c1-29-18-12-15(3-2-9-23)11-17(22)20(18)27-19-8-10-25-21(28-19)26-16-6-4-14(13-24)5-7-16/h2-8,10-12H,1H3,(H2,25,26,27,28)/b3-2+
InChIKeyBGEJODGZJBTSMY-NSCUHMNNSA-N
MW402.85 g/mol
LogP5.03
Rot. Bonds6

About 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 16723686) has the molecular formula C21H15ClN6O and a molecular weight of 402.85 g/mol. Its IUPAC name is 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID16723686
Molecular FormulaC21H15ClN6O
Molecular Weight402.85 g/mol
Exact Mass402.10
IUPAC Name4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(/C=C/C#N)cc(Cl)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H15ClN6O/c1-29-18-12-15(3-2-9-23)11-17(22)20(18)27-19-8-10-25-21(28-19)26-16-6-4-14(13-24)5-7-16/h2-8,10-12H,1H3,(H2,25,26,27,28)/b3-2+
InChIKeyBGEJODGZJBTSMY-NSCUHMNNSA-N
XLogP5.03
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.85
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[4-[(E)-2-cyanovinyl]-2-methoxy-6-methyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 16723685
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine
CID 56966978
4-({4-[(5-Chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzonitrile
CID 25023845
6-Chloro-10-methoxy-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene
CID 44481287
4-[[4-[(3-Methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 122190943
4-[[4-[Chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 86580148
4-[[4-[(3-Chlorophenyl)methoxy]pyrimidin-2-yl]amino]benzonitrile
CID 129909184
4-[4-[[2-(4-Cyanoanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]benzonitrile
CID 155512464
3-Chloro-2-(2-chlorophenylamino)-5-(3-methoxyphenyl)isonicotinonitrile
CID 66926929
5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 71576870
4-[[5-Chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile
CID 71577956
5-chloro-2-N-[2-(2-fluoroethoxy)-4-(morpholin-4-ylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 71578040

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile (CID 16723686) is 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile is COc1cc(/C=C/C#N)cc(Cl)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is BGEJODGZJBTSMY-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H15ClN6O/c1-29-18-12-15(3-2-9-23)11-17(22)20(18)27-19-8-10-25-21(28-19)26-16-6-4-14(13-24)5-7-16/h2-8,10-12H,1H3,(H2,25,26,27,28)/b3-2+.
What are the key properties of 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 402.85 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 16723686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).