2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one

C20H21ClN2O — CID 169256185

IUPAC2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c2cncc(C)c2[nH]1
InChIInChI=1S/C20H21ClN2O/c1-11-6-15(20(3,4)5)16(21)7-13(11)17-8-18(24)14-10-22-9-12(2)19(14)23-17/h6-10H,1-5H3,(H,23,24)
InChIKeyTUTYAZCAKRPUCW-UHFFFAOYSA-N
MW340.85 g/mol
LogP5.16
Rot. Bonds1

About 2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one

2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one (PubChem CID 169256185) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one
PubChem CID169256185
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c2cncc(C)c2[nH]1
InChIInChI=1S/C20H21ClN2O/c1-11-6-15(20(3,4)5)16(21)7-13(11)17-8-18(24)14-10-22-9-12(2)19(14)23-17/h6-10H,1-5H3,(H,23,24)
InChIKeyTUTYAZCAKRPUCW-UHFFFAOYSA-N
XLogP5.16
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one?
The IUPAC name of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one (CID 169256185) is 2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one is Cc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c2cncc(C)c2[nH]1.
What is the InChIKey of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one?
The InChIKey is TUTYAZCAKRPUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-11-6-15(20(3,4)5)16(21)7-13(11)17-8-18(24)14-10-22-9-12(2)19(14)23-17/h6-10H,1-5H3,(H,23,24).
What are the key properties of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one?
2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one has a molecular weight of 340.85 g/mol, XLogP of 5.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-8-methyl-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 169256185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).