2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile

C16H18N4 — CID 116975607

IUPAC2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile
SMILESCCC(C)c1ccc(-c2cnc(NCC#N)nc2)cc1
InChIInChI=1S/C16H18N4/c1-3-12(2)13-4-6-14(7-5-13)15-10-19-16(20-11-15)18-9-8-17/h4-7,10-12H,3,9H2,1-2H3,(H,18,19,20)
InChIKeyPCCOULZVPYUFLI-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.59
Rot. Bonds5

About 2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile

2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile (PubChem CID 116975607) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile
PubChem CID116975607
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile
SMILESCCC(C)c1ccc(-c2cnc(NCC#N)nc2)cc1
InChIInChI=1S/C16H18N4/c1-3-12(2)13-4-6-14(7-5-13)15-10-19-16(20-11-15)18-9-8-17/h4-7,10-12H,3,9H2,1-2H3,(H,18,19,20)
InChIKeyPCCOULZVPYUFLI-UHFFFAOYSA-N
XLogP3.59
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile
CID 116975593
2-[(5-ethylpyrimidin-2-yl)amino]acetonitrile
CID 116975578
4-(4-butan-2-ylphenyl)-1,3-thiazole-2-carbonitrile
CID 116966177
2,4,6-tris[4-(4-butan-2-ylphenyl)phenyl]-1,3,5-triazine
CID 58250718
6-(4-butan-2-ylphenyl)-2-(methylamino)pyridine-3-carbonitrile
CID 82122656
2,4,6-tris(4-butan-2-ylphenyl)-1,3,5-triazine
CID 58250690
1-[4-(4-butan-2-ylphenyl)phenyl]-N-ethylethanamine
CID 63424435
4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile
CID 116894881
2-[(6-butan-2-ylpyrimidin-4-yl)amino]acetonitrile
CID 126848650
6-(4-butan-2-ylphenyl)-N-methylpyrimidin-4-amine
CID 82477552
2-[4-(4-butan-2-ylphenyl)phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole;methane
CID 157226539
2-[4-(4-butan-2-ylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 23522274

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile?
The IUPAC name of 2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile (CID 116975607) is 2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile is CCC(C)c1ccc(-c2cnc(NCC#N)nc2)cc1.
What is the InChIKey of 2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile?
The InChIKey is PCCOULZVPYUFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-3-12(2)13-4-6-14(7-5-13)15-10-19-16(20-11-15)18-9-8-17/h4-7,10-12H,3,9H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile?
2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile has a molecular weight of 266.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile is sourced from PubChem (CID 116975607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).