4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine

C18H16N4OS — CID 10131857

IUPAC4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine
SMILESCC#CCSc1noc(C)c1-c1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C18H16N4OS/c1-3-4-12-24-17-16(13(2)23-22-17)15-10-11-19-18(21-15)20-14-8-6-5-7-9-14/h5-11H,12H2,1-2H3,(H,19,20,21)
InChIKeyCLSLDQAPRFAXNG-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.30
Rot. Bonds5

About 4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine

4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine (PubChem CID 10131857) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine
PubChem CID10131857
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine
SMILESCC#CCSc1noc(C)c1-c1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C18H16N4OS/c1-3-4-12-24-17-16(13(2)23-22-17)15-10-11-19-18(21-15)20-14-8-6-5-7-9-14/h5-11H,12H2,1-2H3,(H,19,20,21)
InChIKeyCLSLDQAPRFAXNG-UHFFFAOYSA-N
XLogP4.30
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine
CID 10177970
4-[5-methyl-3-(1,3-thiazol-2-ylmethylsulfanyl)-1,2-oxazol-4-yl]-N-phenylpyrimidin-2-amine
CID 10293215
4-[[4-(3-butylsulfanyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
CID 10090253
4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pyrimidin-2-amine
CID 166661322
4-(5-ethylthiophen-2-yl)-N-phenylpyrimidin-2-amine
CID 104609503
4-[5-methyl-1-phenyl-3-(3,3,3-trifluoropropylsulfanyl)pyrazol-4-yl]-N-phenylpyrimidin-2-amine
CID 10182713
3-methyl-4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
CID 70318395
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-4-amine
CID 117088076
N-(3-methylphenyl)-4-phenylpyrimidin-2-amine
CID 20772097
4-(4-chloro-2-pyridinyl)-N-phenylpyrimidin-2-amine
CID 71233786
4-naphthalen-2-yl-N-phenylpyrimidin-2-amine
CID 66493679
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828

Frequently Asked Questions

What is the IUPAC name of 4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine?
The IUPAC name of 4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine (CID 10131857) is 4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine?
The canonical SMILES for 4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine is CC#CCSc1noc(C)c1-c1ccnc(Nc2ccccc2)n1.
What is the InChIKey of 4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine?
The InChIKey is CLSLDQAPRFAXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-3-4-12-24-17-16(13(2)23-22-17)15-10-11-19-18(21-15)20-14-8-6-5-7-9-14/h5-11H,12H2,1-2H3,(H,19,20,21).
What are the key properties of 4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine?
4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine has a molecular weight of 336.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-but-2-ynylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 10131857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).