2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one

C28H27N3O — CID 139234707

IUPAC2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one
SMILESCCN(CC)c1ccc(C2NC(=O)c3c4cccccc-4c(-c4ccccc4)c3N2)cc1
InChIInChI=1S/C28H27N3O/c1-3-31(4-2)21-17-15-20(16-18-21)27-29-26-24(19-11-7-5-8-12-19)22-13-9-6-10-14-23(22)25(26)28(32)30-27/h5-18,27,29H,3-4H2,1-2H3,(H,30,32)
InChIKeyXXZCSZKZEISQLC-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.16
Rot. Bonds5

About 2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one

2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one (PubChem CID 139234707) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one
PubChem CID139234707
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one
SMILESCCN(CC)c1ccc(C2NC(=O)c3c4cccccc-4c(-c4ccccc4)c3N2)cc1
InChIInChI=1S/C28H27N3O/c1-3-31(4-2)21-17-15-20(16-18-21)27-29-26-24(19-11-7-5-8-12-19)22-13-9-6-10-14-23(22)25(26)28(32)30-27/h5-18,27,29H,3-4H2,1-2H3,(H,30,32)
InChIKeyXXZCSZKZEISQLC-UHFFFAOYSA-N
XLogP6.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one (CID 139234707) is 2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one is CCN(CC)c1ccc(C2NC(=O)c3c4cccccc-4c(-c4ccccc4)c3N2)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one?
The InChIKey is XXZCSZKZEISQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-3-31(4-2)21-17-15-20(16-18-21)27-29-26-24(19-11-7-5-8-12-19)22-13-9-6-10-14-23(22)25(26)28(32)30-27/h5-18,27,29H,3-4H2,1-2H3,(H,30,32).
What are the key properties of 2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one?
2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one has a molecular weight of 421.54 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one is sourced from PubChem (CID 139234707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).