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

C17H19N3O — CID 90254268

IUPAC9-tert-butyl-3,4-dimethylpyrimido[2,1-f][1,6]naphthyridin-2-one
SMILESCc1c(C)n2ccc3nc(C(C)(C)C)ccc3c2nc1=O
InChIInChI=1S/C17H19N3O/c1-10-11(2)20-9-8-13-12(15(20)19-16(10)21)6-7-14(18-13)17(3,4)5/h6-9H,1-5H3
InChIKeySLYQVMAKBCCXJU-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.16
Rot. Bonds

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

9-tert-butyl-3,4-dimethylpyrimido[2,1-f][1,6]naphthyridin-2-one (PubChem CID 90254268) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 9-tert-butyl-3,4-dimethylpyrimido[2,1-f][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-tert-butyl-3,4-dimethylpyrimido[2,1-f][1,6]naphthyridin-2-one
PubChem CID90254268
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name9-tert-butyl-3,4-dimethylpyrimido[2,1-f][1,6]naphthyridin-2-one
SMILESCc1c(C)n2ccc3nc(C(C)(C)C)ccc3c2nc1=O
InChIInChI=1S/C17H19N3O/c1-10-11(2)20-9-8-13-12(15(20)19-16(10)21)6-7-14(18-13)17(3,4)5/h6-9H,1-5H3
InChIKeySLYQVMAKBCCXJU-UHFFFAOYSA-N
XLogP3.16
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.16
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-3,4-dimethylpyrimido[2,1-f][1,6]naphthyridin-2-one?
The IUPAC name of 9-tert-butyl-3,4-dimethylpyrimido[2,1-f][1,6]naphthyridin-2-one (CID 90254268) is 9-tert-butyl-3,4-dimethylpyrimido[2,1-f][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-tert-butyl-3,4-dimethylpyrimido[2,1-f][1,6]naphthyridin-2-one?
The canonical SMILES for 9-tert-butyl-3,4-dimethylpyrimido[2,1-f][1,6]naphthyridin-2-one is Cc1c(C)n2ccc3nc(C(C)(C)C)ccc3c2nc1=O.
What is the InChIKey of 9-tert-butyl-3,4-dimethylpyrimido[2,1-f][1,6]naphthyridin-2-one?
The InChIKey is SLYQVMAKBCCXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-10-11(2)20-9-8-13-12(15(20)19-16(10)21)6-7-14(18-13)17(3,4)5/h6-9H,1-5H3.
What are the key properties of 9-tert-butyl-3,4-dimethylpyrimido[2,1-f][1,6]naphthyridin-2-one?
9-tert-butyl-3,4-dimethylpyrimido[2,1-f][1,6]naphthyridin-2-one has a molecular weight of 281.36 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-3,4-dimethylpyrimido[2,1-f][1,6]naphthyridin-2-one is sourced from PubChem (CID 90254268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).