2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C29H26N6O2 — CID 59415006

IUPAC2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(Cc1noc(-c3ccccc3)n1)C2
InChIInChI=1S/C29H26N6O2/c30-29-31-24-18-34(19-25-32-27(37-33-25)22-14-8-3-9-15-22)17-16-23(24)28(36)35(29)26(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,26H,16-19H2,(H2,30,31)
InChIKeyDFUBIQJRGATAMS-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.07
Rot. Bonds6

About 2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 59415006) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID59415006
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC Name2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(Cc1noc(-c3ccccc3)n1)C2
InChIInChI=1S/C29H26N6O2/c30-29-31-24-18-34(19-25-32-27(37-33-25)22-14-8-3-9-15-22)17-16-23(24)28(36)35(29)26(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,26H,16-19H2,(H2,30,31)
InChIKeyDFUBIQJRGATAMS-UHFFFAOYSA-N
XLogP4.07
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 59415006) is 2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Nc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(Cc1noc(-c3ccccc3)n1)C2.
What is the InChIKey of 2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DFUBIQJRGATAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c30-29-31-24-18-34(19-25-32-27(37-33-25)22-14-8-3-9-15-22)17-16-23(24)28(36)35(29)26(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,26H,16-19H2,(H2,30,31).
What are the key properties of 2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 490.57 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-benzhydryl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 59415006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).