1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one

C32H26N6O2 — CID 172970408

IUPAC1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one
SMILESCOc1ccc(-n2c(=O)n(C)c(=NNc3ccccc3)c3nc(-c4ccccc4)c(-c4ccccc4)nc32)cc1
InChIInChI=1S/C32H26N6O2/c1-37-31(36-35-24-16-10-5-11-17-24)29-30(38(32(37)39)25-18-20-26(40-2)21-19-25)34-28(23-14-8-4-9-15-23)27(33-29)22-12-6-3-7-13-22/h3-21,35H,1-2H3
InChIKeyHTSJRRKFVZEGSY-UHFFFAOYSA-N
MW526.60 g/mol
LogP5.39
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one

1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one (PubChem CID 172970408) has the molecular formula C32H26N6O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one
PubChem CID172970408
Molecular FormulaC32H26N6O2
Molecular Weight526.60 g/mol
Exact Mass526.21
IUPAC Name1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one
SMILESCOc1ccc(-n2c(=O)n(C)c(=NNc3ccccc3)c3nc(-c4ccccc4)c(-c4ccccc4)nc32)cc1
InChIInChI=1S/C32H26N6O2/c1-37-31(36-35-24-16-10-5-11-17-24)29-30(38(32(37)39)25-18-20-26(40-2)21-19-25)34-28(23-14-8-4-9-15-23)27(33-29)22-12-6-3-7-13-22/h3-21,35H,1-2H3
InChIKeyHTSJRRKFVZEGSY-UHFFFAOYSA-N
XLogP5.39
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one?
The IUPAC name of 1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one (CID 172970408) is 1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one is COc1ccc(-n2c(=O)n(C)c(=NNc3ccccc3)c3nc(-c4ccccc4)c(-c4ccccc4)nc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one?
The InChIKey is HTSJRRKFVZEGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O2/c1-37-31(36-35-24-16-10-5-11-17-24)29-30(38(32(37)39)25-18-20-26(40-2)21-19-25)34-28(23-14-8-4-9-15-23)27(33-29)22-12-6-3-7-13-22/h3-21,35H,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one?
1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one has a molecular weight of 526.60 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one is sourced from PubChem (CID 172970408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).