9-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one

C18H21N3O — CID 90254271

IUPAC9-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one
SMILESCCc1c(C)n2ccc3nc(C(C)(C)C)ccc3c2nc1=O
InChIInChI=1S/C18H21N3O/c1-6-12-11(2)21-10-9-14-13(16(21)20-17(12)22)7-8-15(19-14)18(3,4)5/h7-10H,6H2,1-5H3
InChIKeyRQDIUFGURWHVBS-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.41
Rot. Bonds1

About 9-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one

9-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one (PubChem CID 90254271) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 9-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one
PubChem CID90254271
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name9-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one
SMILESCCc1c(C)n2ccc3nc(C(C)(C)C)ccc3c2nc1=O
InChIInChI=1S/C18H21N3O/c1-6-12-11(2)21-10-9-14-13(16(21)20-17(12)22)7-8-15(19-14)18(3,4)5/h7-10H,6H2,1-5H3
InChIKeyRQDIUFGURWHVBS-UHFFFAOYSA-N
XLogP3.41
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one?
The IUPAC name of 9-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one (CID 90254271) is 9-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one?
The canonical SMILES for 9-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one is CCc1c(C)n2ccc3nc(C(C)(C)C)ccc3c2nc1=O.
What is the InChIKey of 9-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one?
The InChIKey is RQDIUFGURWHVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-6-12-11(2)21-10-9-14-13(16(21)20-17(12)22)7-8-15(19-14)18(3,4)5/h7-10H,6H2,1-5H3.
What are the key properties of 9-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one?
9-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one has a molecular weight of 295.39 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-3-ethyl-4-methylpyrimido[2,1-f][1,6]naphthyridin-2-one is sourced from PubChem (CID 90254271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).