9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one

C24H19N5O — CID 58524950

IUPAC9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)cc1C
InChIInChI=1S/C24H19N5O/c1-14-3-6-19(9-15(14)2)29-22(30)8-5-17-11-26-21-7-4-16(10-20(21)23(17)29)18-12-27-24(25)28-13-18/h3-13H,1-2H3,(H2,25,27,28)
InChIKeyISKDWYOTLNFTDA-UHFFFAOYSA-N
MW393.45 g/mol
LogP4.19
Rot. Bonds2

About 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one

9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 58524950) has the molecular formula C24H19N5O and a molecular weight of 393.45 g/mol. Its IUPAC name is 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one
PubChem CID58524950
Molecular FormulaC24H19N5O
Molecular Weight393.45 g/mol
Exact Mass393.16
IUPAC Name9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)cc1C
InChIInChI=1S/C24H19N5O/c1-14-3-6-19(9-15(14)2)29-22(30)8-5-17-11-26-21-7-4-16(10-20(21)23(17)29)18-12-27-24(25)28-13-18/h3-13H,1-2H3,(H2,25,27,28)
InChIKeyISKDWYOTLNFTDA-UHFFFAOYSA-N
XLogP4.19
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one (CID 58524950) is 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one is Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)cc1C.
What is the InChIKey of 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is ISKDWYOTLNFTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O/c1-14-3-6-19(9-15(14)2)29-22(30)8-5-17-11-26-21-7-4-16(10-20(21)23(17)29)18-12-27-24(25)28-13-18/h3-13H,1-2H3,(H2,25,27,28).
What are the key properties of 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one?
9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 393.45 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58524950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).