3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole

C16H23N5O2 — CID 86773219

IUPAC3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(CN2CCc3ncnc(OCC)c3C2)n1
InChIInChI=1S/C16H23N5O2/c1-3-5-6-14-19-15(23-20-14)10-21-8-7-13-12(9-21)16(22-4-2)18-11-17-13/h11H,3-10H2,1-2H3
InChIKeyQABFSMSTGDTLHA-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.16
Rot. Bonds7

About 3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole

3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole (PubChem CID 86773219) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole
PubChem CID86773219
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(CN2CCc3ncnc(OCC)c3C2)n1
InChIInChI=1S/C16H23N5O2/c1-3-5-6-14-19-15(23-20-14)10-21-8-7-13-12(9-21)16(22-4-2)18-11-17-13/h11H,3-10H2,1-2H3
InChIKeyQABFSMSTGDTLHA-UHFFFAOYSA-N
XLogP2.16
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole (CID 86773219) is 3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole is CCCCc1noc(CN2CCc3ncnc(OCC)c3C2)n1.
What is the InChIKey of 3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is QABFSMSTGDTLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-3-5-6-14-19-15(23-20-14)10-21-8-7-13-12(9-21)16(22-4-2)18-11-17-13/h11H,3-10H2,1-2H3.
What are the key properties of 3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole?
3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 317.39 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 86773219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).