4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile

C21H21N5 — CID 112933699

IUPAC4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCCCCNc1nc(Nc2ccc(C#N)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C21H21N5/c1-2-3-13-23-21-25-19(17-7-5-4-6-8-17)14-20(26-21)24-18-11-9-16(15-22)10-12-18/h4-12,14H,2-3,13H2,1H3,(H2,23,24,25,26)
InChIKeyFUDAKWCGHXRBKC-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.97
Rot. Bonds7

About 4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile

4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112933699) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112933699
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCCCCNc1nc(Nc2ccc(C#N)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C21H21N5/c1-2-3-13-23-21-25-19(17-7-5-4-6-8-17)14-20(26-21)24-18-11-9-16(15-22)10-12-18/h4-12,14H,2-3,13H2,1H3,(H2,23,24,25,26)
InChIKeyFUDAKWCGHXRBKC-UHFFFAOYSA-N
XLogP4.97
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112932629
4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112932494
4-[[2-[(4-fluorophenyl)methylamino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112937018
4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112938019
4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile
CID 156544085
methyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate
CID 112937969
4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112937400
4-N-(4-fluorophenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935315
4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112882981
4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112934407
6-methyl-2-N-pentyl-4-N-phenylpyrimidine-2,4-diamine
CID 112925484
4-N-butyl-2-N-tert-butyl-6-phenylpyrimidine-2,4-diamine
CID 112933581

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile (CID 112933699) is 4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile is CCCCNc1nc(Nc2ccc(C#N)cc2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is FUDAKWCGHXRBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-2-3-13-23-21-25-19(17-7-5-4-6-8-17)14-20(26-21)24-18-11-9-16(15-22)10-12-18/h4-12,14H,2-3,13H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile?
4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 343.43 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112933699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).