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

C22H13ClFN5O — CID 51351032

IUPAC9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one
SMILESNc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(Cl)c5)c4c3c2)cn1
InChIInChI=1S/C22H13ClFN5O/c23-17-8-15(3-4-18(17)24)29-20(30)6-2-13-9-26-19-5-1-12(7-16(19)21(13)29)14-10-27-22(25)28-11-14/h1-11H,(H2,25,27,28)
InChIKeyLAWZUVPUGNEQHQ-UHFFFAOYSA-N
MW417.83 g/mol
LogP4.37
Rot. Bonds2

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

9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 51351032) has the molecular formula C22H13ClFN5O and a molecular weight of 417.83 g/mol. Its IUPAC name is 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one
PubChem CID51351032
Molecular FormulaC22H13ClFN5O
Molecular Weight417.83 g/mol
Exact Mass417.08
IUPAC Name9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one
SMILESNc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(Cl)c5)c4c3c2)cn1
InChIInChI=1S/C22H13ClFN5O/c23-17-8-15(3-4-18(17)24)29-20(30)6-2-13-9-26-19-5-1-12(7-16(19)21(13)29)14-10-27-22(25)28-11-14/h1-11H,(H2,25,27,28)
InChIKeyLAWZUVPUGNEQHQ-UHFFFAOYSA-N
XLogP4.37
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.83
LogP ≤ 54.37
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-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one (CID 51351032) is 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one is Nc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(Cl)c5)c4c3c2)cn1.
What is the InChIKey of 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is LAWZUVPUGNEQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN5O/c23-17-8-15(3-4-18(17)24)29-20(30)6-2-13-9-26-19-5-1-12(7-16(19)21(13)29)14-10-27-22(25)28-11-14/h1-11H,(H2,25,27,28).
What are the key properties of 9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one?
9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 417.83 g/mol, XLogP of 4.37, 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-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51351032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).