5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole

C17H17N5O — CID 56778109

IUPAC5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CN2CCc3cncnc3C2)n1
InChIInChI=1S/C17H17N5O/c1-12-4-2-3-5-14(12)17-20-16(23-21-17)10-22-7-6-13-8-18-11-19-15(13)9-22/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyNLIBMJXISVPHKL-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.39
Rot. Bonds3

About 5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole

5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 56778109) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID56778109
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CN2CCc3cncnc3C2)n1
InChIInChI=1S/C17H17N5O/c1-12-4-2-3-5-14(12)17-20-16(23-21-17)10-22-7-6-13-8-18-11-19-15(13)9-22/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyNLIBMJXISVPHKL-UHFFFAOYSA-N
XLogP2.39
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole (CID 56778109) is 5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole is Cc1ccccc1-c1noc(CN2CCc3cncnc3C2)n1.
What is the InChIKey of 5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is NLIBMJXISVPHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-12-4-2-3-5-14(12)17-20-16(23-21-17)10-22-7-6-13-8-18-11-19-15(13)9-22/h2-5,8,11H,6-7,9-10H2,1H3.
What are the key properties of 5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole?
5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 307.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 56778109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).