2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine

C14H12ClN5OS — CID 24578454

IUPAC2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2nc(-c3cccc(Cl)c3)no2)n1
InChIInChI=1S/C14H12ClN5OS/c1-8-5-11(16)18-14(17-8)22-7-12-19-13(20-21-12)9-3-2-4-10(15)6-9/h2-6H,7H2,1H3,(H2,16,17,18)
InChIKeyXANOPPGBRMMTFS-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.36
Rot. Bonds4

About 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine (PubChem CID 24578454) has the molecular formula C14H12ClN5OS and a molecular weight of 333.80 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine
PubChem CID24578454
Molecular FormulaC14H12ClN5OS
Molecular Weight333.80 g/mol
Exact Mass333.05
IUPAC Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2nc(-c3cccc(Cl)c3)no2)n1
InChIInChI=1S/C14H12ClN5OS/c1-8-5-11(16)18-14(17-8)22-7-12-19-13(20-21-12)9-3-2-4-10(15)6-9/h2-6H,7H2,1H3,(H2,16,17,18)
InChIKeyXANOPPGBRMMTFS-UHFFFAOYSA-N
XLogP3.36
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridin-2-amine
CID 43301670
5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8731229
5-[(5-bromo-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 67070992
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9414835
6-methyl-2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine
CID 172722784
5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 38079955
5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 84603191
2-[(2,3-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107091751
3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 8512032
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-4-amine
CID 17470671
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-methylpyrimidin-4-amine
CID 17450235

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine (CID 24578454) is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine is Cc1cc(N)nc(SCc2nc(-c3cccc(Cl)c3)no2)n1.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine?
The InChIKey is XANOPPGBRMMTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5OS/c1-8-5-11(16)18-14(17-8)22-7-12-19-13(20-21-12)9-3-2-4-10(15)6-9/h2-6H,7H2,1H3,(H2,16,17,18).
What are the key properties of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine?
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine has a molecular weight of 333.80 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 24578454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).