8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one

C31H33N3O3 — CID 172907452

IUPAC8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one
SMILESCCCCCCCCNc1nc2c(c(=O)n1-c1ccccc1)C(c1ccccc1)c1ccc(O)cc1O2
InChIInChI=1S/C31H33N3O3/c1-2-3-4-5-6-13-20-32-31-33-29-28(30(36)34(31)23-16-11-8-12-17-23)27(22-14-9-7-10-15-22)25-19-18-24(35)21-26(25)37-29/h7-12,14-19,21,27,35H,2-6,13,20H2,1H3,(H,32,33)
InChIKeyRNUOUAYYFRXCHR-UHFFFAOYSA-N
MW495.62 g/mol
LogP7.00
Rot. Bonds10

About 8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one

8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one (PubChem CID 172907452) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one
PubChem CID172907452
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one
SMILESCCCCCCCCNc1nc2c(c(=O)n1-c1ccccc1)C(c1ccccc1)c1ccc(O)cc1O2
InChIInChI=1S/C31H33N3O3/c1-2-3-4-5-6-13-20-32-31-33-29-28(30(36)34(31)23-16-11-8-12-17-23)27(22-14-9-7-10-15-22)25-19-18-24(35)21-26(25)37-29/h7-12,14-19,21,27,35H,2-6,13,20H2,1H3,(H,32,33)
InChIKeyRNUOUAYYFRXCHR-UHFFFAOYSA-N
XLogP7.00
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one?
The IUPAC name of 8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one (CID 172907452) is 8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one is CCCCCCCCNc1nc2c(c(=O)n1-c1ccccc1)C(c1ccccc1)c1ccc(O)cc1O2.
What is the InChIKey of 8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one?
The InChIKey is RNUOUAYYFRXCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-2-3-4-5-6-13-20-32-31-33-29-28(30(36)34(31)23-16-11-8-12-17-23)27(22-14-9-7-10-15-22)25-19-18-24(35)21-26(25)37-29/h7-12,14-19,21,27,35H,2-6,13,20H2,1H3,(H,32,33).
What are the key properties of 8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one?
8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one has a molecular weight of 495.62 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 172907452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).