4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile

C19H19N5OS — CID 10090253

IUPAC4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCCCCSc1noc(C)c1-c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H19N5OS/c1-3-4-11-26-18-17(13(2)25-24-18)16-9-10-21-19(23-16)22-15-7-5-14(12-20)6-8-15/h5-10H,3-4,11H2,1-2H3,(H,21,22,23)
InChIKeyKHVDTDJNGBGJFI-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.95
Rot. Bonds7

About 4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile

4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 10090253) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID10090253
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCCCCSc1noc(C)c1-c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H19N5OS/c1-3-4-11-26-18-17(13(2)25-24-18)16-9-10-21-19(23-16)22-15-7-5-14(12-20)6-8-15/h5-10H,3-4,11H2,1-2H3,(H,21,22,23)
InChIKeyKHVDTDJNGBGJFI-UHFFFAOYSA-N
XLogP4.95
TPSA87.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine
CID 10177970
4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine
CID 10131857
4-[5-methyl-3-(1,3-thiazol-2-ylmethylsulfanyl)-1,2-oxazol-4-yl]-N-phenylpyrimidin-2-amine
CID 10293215
4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112882981
3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
CID 70318395
4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide
CID 142145636
4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112890119
2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
CID 10203902
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
2-(4-butylanilino)pyrimidine-4-carbonitrile
CID 107543659
4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906110
4-[(4-formylpyrimidin-2-yl)amino]benzonitrile
CID 175239360

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile (CID 10090253) is 4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile is CCCCSc1noc(C)c1-c1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is KHVDTDJNGBGJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-3-4-11-26-18-17(13(2)25-24-18)16-9-10-21-19(23-16)22-15-7-5-14(12-20)6-8-15/h5-10H,3-4,11H2,1-2H3,(H,21,22,23).
What are the key properties of 4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 365.46 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 10090253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).