1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione

C18H20N2O3 — CID 90363435

IUPAC1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione
SMILESCOc1ncc(C(=O)CCC(=O)c2cnc(C)c(C)c2)cc1C
InChIInChI=1S/C18H20N2O3/c1-11-7-14(9-19-13(11)3)16(21)5-6-17(22)15-8-12(2)18(23-4)20-10-15/h7-10H,5-6H2,1-4H3
InChIKeyLJBPPOSQCCHEHI-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.26
Rot. Bonds6

About 1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione

1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione (PubChem CID 90363435) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione
PubChem CID90363435
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione
SMILESCOc1ncc(C(=O)CCC(=O)c2cnc(C)c(C)c2)cc1C
InChIInChI=1S/C18H20N2O3/c1-11-7-14(9-19-13(11)3)16(21)5-6-17(22)15-8-12(2)18(23-4)20-10-15/h7-10H,5-6H2,1-4H3
InChIKeyLJBPPOSQCCHEHI-UHFFFAOYSA-N
XLogP3.26
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione?
The IUPAC name of 1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione (CID 90363435) is 1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione.
What is the SMILES notation for 1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione?
The canonical SMILES for 1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione is COc1ncc(C(=O)CCC(=O)c2cnc(C)c(C)c2)cc1C.
What is the InChIKey of 1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione?
The InChIKey is LJBPPOSQCCHEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11-7-14(9-19-13(11)3)16(21)5-6-17(22)15-8-12(2)18(23-4)20-10-15/h7-10H,5-6H2,1-4H3.
What are the key properties of 1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione?
1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione has a molecular weight of 312.37 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-3-pyridinyl)-4-(6-methoxy-5-methyl-3-pyridinyl)butane-1,4-dione is sourced from PubChem (CID 90363435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).