1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one

C109H159N13O12 — CID 157460828

IUPAC1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one
SMILESCC(C)CC(=O)CCc1cccnn1.CC(C)CC(=O)CCc1ccncn1.CC(C)CC(=O)CCc1ccnnc1.CC(C)CC(=O)CCc1ncccn1.COc1cccc(CCC(=O)CC(C)C)n1.COc1ccncc1CCC(=O)CC(C)C.COc1ncccc1CCC(=O)CC(C)C.Cc1ccncc1CCC(=O)CC(C)C.Cc1ncccc1CCC(=O)CC(C)C
InChIInChI=1S/3C13H19NO2.2C13H19NO.4C11H16N2O/c1-10(2)8-12(15)5-4-11-9-14-7-6-13(11)16-3;1-10(2)9-12(15)7-6-11-5-4-8-14-13(11)16-3;1-10(2)9-12(15)8-7-11-5-4-6-13(14-11)16-3;1-10(2)8-13(15)5-4-12-9-14-7-6-11(12)3;1-10(2)9-13(15)7-6-12-5-4-8-14-11(12)3;1-9(2)8-10(14)4-5-11-12-6-3-7-13-11;1-9(2)7-11(14)4-3-10-5-6-12-8-13-10;1-9(2)7-11(14)4-3-10-5-6-12-13-8-10;1-9(2)8-11(14)6-5-10-4-3-7-12-13-10/h6-7,9-10H,4-5,8H2,1-3H3;4-5,8,10H,6-7,9H2,1-3H3;4-6,10H,7-9H2,1-3H3;6-7,9-10H,4-5,8H2,1-3H3;4-5,8,10H,6-7,9H2,1-3H3;3,6-7,9H,4-5,8H2,1-2H3;2*5-6,8-9H,3-4,7H2,1-2H3;3-4,7,9H,5-6,8H2,1-2H3
InChIKeyBTXBQGRXGDNELD-UHFFFAOYSA-N
MW1843.55 g/mol
LogP21.89
Rot. Bonds48

About 1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one

1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one (PubChem CID 157460828) has the molecular formula C109H159N13O12 and a molecular weight of 1843.55 g/mol. Its IUPAC name is 1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one.

Molecular Properties

Compound Name1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one
PubChem CID157460828
Molecular FormulaC109H159N13O12
Molecular Weight1843.55 g/mol
Exact Mass1842.22
IUPAC Name1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one
SMILESCC(C)CC(=O)CCc1cccnn1.CC(C)CC(=O)CCc1ccncn1.CC(C)CC(=O)CCc1ccnnc1.CC(C)CC(=O)CCc1ncccn1.COc1cccc(CCC(=O)CC(C)C)n1.COc1ccncc1CCC(=O)CC(C)C.COc1ncccc1CCC(=O)CC(C)C.Cc1ccncc1CCC(=O)CC(C)C.Cc1ncccc1CCC(=O)CC(C)C
InChIInChI=1S/3C13H19NO2.2C13H19NO.4C11H16N2O/c1-10(2)8-12(15)5-4-11-9-14-7-6-13(11)16-3;1-10(2)9-12(15)7-6-11-5-4-8-14-13(11)16-3;1-10(2)9-12(15)8-7-11-5-4-6-13(14-11)16-3;1-10(2)8-13(15)5-4-12-9-14-7-6-11(12)3;1-10(2)9-13(15)7-6-12-5-4-8-14-11(12)3;1-9(2)8-10(14)4-5-11-12-6-3-7-13-11;1-9(2)7-11(14)4-3-10-5-6-12-8-13-10;1-9(2)7-11(14)4-3-10-5-6-12-13-8-10;1-9(2)8-11(14)6-5-10-4-3-7-12-13-10/h6-7,9-10H,4-5,8H2,1-3H3;4-5,8,10H,6-7,9H2,1-3H3;4-6,10H,7-9H2,1-3H3;6-7,9-10H,4-5,8H2,1-3H3;4-5,8,10H,6-7,9H2,1-3H3;3,6-7,9H,4-5,8H2,1-2H3;2*5-6,8-9H,3-4,7H2,1-2H3;3-4,7,9H,5-6,8H2,1-2H3
InChIKeyBTXBQGRXGDNELD-UHFFFAOYSA-N
XLogP21.89
TPSA348.89 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds48
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001843.55
LogP ≤ 521.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze 1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one?
The IUPAC name of 1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one (CID 157460828) is 1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one.
What is the SMILES notation for 1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one?
The canonical SMILES for 1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one is CC(C)CC(=O)CCc1cccnn1.CC(C)CC(=O)CCc1ccncn1.CC(C)CC(=O)CCc1ccnnc1.CC(C)CC(=O)CCc1ncccn1.COc1cccc(CCC(=O)CC(C)C)n1.COc1ccncc1CCC(=O)CC(C)C.COc1ncccc1CCC(=O)CC(C)C.Cc1ccncc1CCC(=O)CC(C)C.Cc1ncccc1CCC(=O)CC(C)C.
What is the InChIKey of 1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one?
The InChIKey is BTXBQGRXGDNELD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H19NO2.2C13H19NO.4C11H16N2O/c1-10(2)8-12(15)5-4-11-9-14-7-6-13(11)16-3;1-10(2)9-12(15)7-6-11-5-4-8-14-13(11)16-3;1-10(2)9-12(15)8-7-11-5-4-6-13(14-11)16-3;1-10(2)8-13(15)5-4-12-9-14-7-6-11(12)3;1-10(2)9-13(15)7-6-12-5-4-8-14-11(12)3;1-9(2)8-10(14)4-5-11-12-6-3-7-13-11;1-9(2)7-11(14)4-3-10-5-6-12-8-13-10;1-9(2)7-11(14)4-3-10-5-6-12-13-8-10;1-9(2)8-11(14)6-5-10-4-3-7-12-13-10/h6-7,9-10H,4-5,8H2,1-3H3;4-5,8,10H,6-7,9H2,1-3H3;4-6,10H,7-9H2,1-3H3;6-7,9-10H,4-5,8H2,1-3H3;4-5,8,10H,6-7,9H2,1-3H3;3,6-7,9H,4-5,8H2,1-2H3;2*5-6,8-9H,3-4,7H2,1-2H3;3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one?
1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one has a molecular weight of 1843.55 g/mol, XLogP of 21.89, 48 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(4-methoxy-3-pyridinyl)-5-methylhexan-3-one;1-(6-methoxy-2-pyridinyl)-5-methylhexan-3-one;5-methyl-1-(2-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-(4-methyl-3-pyridinyl)hexan-3-one;5-methyl-1-pyridazin-3-ylhexan-3-one;5-methyl-1-pyridazin-4-ylhexan-3-one;5-methyl-1-pyrimidin-2-ylhexan-3-one;5-methyl-1-pyrimidin-4-ylhexan-3-one is sourced from PubChem (CID 157460828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).