4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile

C21H19N5 — CID 112934337

IUPAC4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(-c3ccccc3)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C21H19N5/c22-15-16-8-10-18(11-9-16)23-20-14-19(17-6-2-1-3-7-17)24-21(25-20)26-12-4-5-13-26/h1-3,6-11,14H,4-5,12-13H2,(H,23,24,25)
InChIKeyVPXRLTJZXLYTOM-UHFFFAOYSA-N
MW341.42 g/mol
LogP4.36
Rot. Bonds4

About 4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile

4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 112934337) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
PubChem CID112934337
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC Name4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(-c3ccccc3)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C21H19N5/c22-15-16-8-10-18(11-9-16)23-20-14-19(17-6-2-1-3-7-17)24-21(25-20)26-12-4-5-13-26/h1-3,6-11,14H,4-5,12-13H2,(H,23,24,25)
InChIKeyVPXRLTJZXLYTOM-UHFFFAOYSA-N
XLogP4.36
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-6-phenyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112934626
2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112934646
N-(3-fluorophenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112934325
N-methyl-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 62192650
N-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936399
4-[4-(4-fluoroanilino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112936647
4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112932629
4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112934407
3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112909594
4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112933699
4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile
CID 156544085
4-[[2-(4-benzylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112925851

Frequently Asked Questions

What is the IUPAC name of 4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile (CID 112934337) is 4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile is N#Cc1ccc(Nc2cc(-c3ccccc3)nc(N3CCCC3)n2)cc1.
What is the InChIKey of 4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is VPXRLTJZXLYTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5/c22-15-16-8-10-18(11-9-16)23-20-14-19(17-6-2-1-3-7-17)24-21(25-20)26-12-4-5-13-26/h1-3,6-11,14H,4-5,12-13H2,(H,23,24,25).
What are the key properties of 4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 341.42 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 112934337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).