2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile

C21H20Cl2N6 — CID 137452985

IUPAC2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile
SMILESN#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C21H20Cl2N6/c22-17-7-6-14(12-18(17)23)20-26-13-16(8-10-24)29(20)19-9-11-25-21(28-19)27-15-4-2-1-3-5-15/h6-7,9,11-13,15H,1-5,8H2,(H,25,27,28)
InChIKeyLGWZSUMBRCSBJL-UHFFFAOYSA-N
MW427.34 g/mol
LogP5.45
Rot. Bonds5

About 2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile

2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile (PubChem CID 137452985) has the molecular formula C21H20Cl2N6 and a molecular weight of 427.34 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile
PubChem CID137452985
Molecular FormulaC21H20Cl2N6
Molecular Weight427.34 g/mol
Exact Mass426.11
IUPAC Name2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile
SMILESN#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C21H20Cl2N6/c22-17-7-6-14(12-18(17)23)20-26-13-16(8-10-24)29(20)19-9-11-25-21(28-19)27-15-4-2-1-3-5-15/h6-7,9,11-13,15H,1-5,8H2,(H,25,27,28)
InChIKeyLGWZSUMBRCSBJL-UHFFFAOYSA-N
XLogP5.45
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile?
The IUPAC name of 2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile (CID 137452985) is 2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile?
The canonical SMILES for 2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile is N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(NC2CCCCC2)n1.
What is the InChIKey of 2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile?
The InChIKey is LGWZSUMBRCSBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N6/c22-17-7-6-14(12-18(17)23)20-26-13-16(8-10-24)29(20)19-9-11-25-21(28-19)27-15-4-2-1-3-5-15/h6-7,9,11-13,15H,1-5,8H2,(H,25,27,28).
What are the key properties of 2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile?
2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile has a molecular weight of 427.34 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]acetonitrile is sourced from PubChem (CID 137452985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).