3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C16H14ClN5O2 — CID 169081321

IUPAC3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1C(C)c1noc(C(N)=O)n1
InChIInChI=1S/C16H14ClN5O2/c1-8-5-10(12-6-13(17)20-7-19-12)3-4-11(8)9(2)15-21-16(14(18)23)24-22-15/h3-7,9H,1-2H3,(H2,18,23)
InChIKeyUUJDPSSSMPBHGN-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.74
Rot. Bonds4

About 3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 169081321) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is 3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID169081321
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC Name3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1C(C)c1noc(C(N)=O)n1
InChIInChI=1S/C16H14ClN5O2/c1-8-5-10(12-6-13(17)20-7-19-12)3-4-11(8)9(2)15-21-16(14(18)23)24-22-15/h3-7,9H,1-2H3,(H2,18,23)
InChIKeyUUJDPSSSMPBHGN-UHFFFAOYSA-N
XLogP2.74
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 169081321) is 3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2cc(Cl)ncn2)ccc1C(C)c1noc(C(N)=O)n1.
What is the InChIKey of 3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is UUJDPSSSMPBHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c1-8-5-10(12-6-13(17)20-7-19-12)3-4-11(8)9(2)15-21-16(14(18)23)24-22-15/h3-7,9H,1-2H3,(H2,18,23).
What are the key properties of 3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 343.77 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 169081321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).