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

C17H17N5O — CID 56778114

IUPAC2-benzyl-5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc(CN3CCc4cncnc4C3)o2)cc1
InChIInChI=1S/C17H17N5O/c1-2-4-13(5-3-1)8-16-20-21-17(23-16)11-22-7-6-14-9-18-12-19-15(14)10-22/h1-5,9,12H,6-8,10-11H2
InChIKeyHBALZZVSHDKHPK-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.01
Rot. Bonds4

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

2-benzyl-5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-1,3,4-oxadiazole (PubChem CID 56778114) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 2-benzyl-5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-1,3,4-oxadiazole
PubChem CID56778114
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name2-benzyl-5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc(CN3CCc4cncnc4C3)o2)cc1
InChIInChI=1S/C17H17N5O/c1-2-4-13(5-3-1)8-16-20-21-17(23-16)11-22-7-6-14-9-18-12-19-15(14)10-22/h1-5,9,12H,6-8,10-11H2
InChIKeyHBALZZVSHDKHPK-UHFFFAOYSA-N
XLogP2.01
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-1,3,4-oxadiazole (CID 56778114) is 2-benzyl-5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-1,3,4-oxadiazole is c1ccc(Cc2nnc(CN3CCc4cncnc4C3)o2)cc1.
What is the InChIKey of 2-benzyl-5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-1,3,4-oxadiazole?
The InChIKey is HBALZZVSHDKHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-2-4-13(5-3-1)8-16-20-21-17(23-16)11-22-7-6-14-9-18-12-19-15(14)10-22/h1-5,9,12H,6-8,10-11H2.
What are the key properties of 2-benzyl-5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-1,3,4-oxadiazole?
2-benzyl-5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-1,3,4-oxadiazole has a molecular weight of 307.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 56778114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).