4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile

C15H17N5 — CID 112882981

IUPAC4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESCCCCNc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C15H17N5/c1-2-3-9-17-14-8-10-18-15(20-14)19-13-6-4-12(11-16)5-7-13/h4-8,10H,2-3,9H2,1H3,(H2,17,18,19,20)
InChIKeyWBXXWCWCUKROSW-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.30
Rot. Bonds6

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

4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112882981) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112882981
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESCCCCNc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C15H17N5/c1-2-3-9-17-14-8-10-18-15(20-14)19-13-6-4-12(11-16)5-7-13/h4-8,10H,2-3,9H2,1H3,(H2,17,18,19,20)
InChIKeyWBXXWCWCUKROSW-UHFFFAOYSA-N
XLogP3.30
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.30
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-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
2-N-(4-fluorophenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900364
2-N-(4-ethylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900354
2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine
CID 112882918
4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906110
4-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112892516
4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112890119
4-[[4-methyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112906997
2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886110
4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904860
4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112933699
2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900416

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile (CID 112882981) is 4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile is CCCCNc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is WBXXWCWCUKROSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-2-3-9-17-14-8-10-18-15(20-14)19-13-6-4-12(11-16)5-7-13/h4-8,10H,2-3,9H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 267.34 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112882981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).