1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane

C26H31N3O2 — CID 1040090

IUPAC1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane
SMILESCOc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2cccc(C)n2)cc1
InChIInChI=1S/C26H31N3O2/c1-20-6-4-7-25(27-20)26-28(18-21-8-12-23(30-2)13-9-21)16-5-17-29(26)19-22-10-14-24(31-3)15-11-22/h4,6-15,26H,5,16-19H2,1-3H3
InChIKeyCCDJHGPIVFNKLT-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.81
Rot. Bonds7

About 1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane

1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane (PubChem CID 1040090) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane.

Molecular Properties

Compound Name1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane
PubChem CID1040090
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane
SMILESCOc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2cccc(C)n2)cc1
InChIInChI=1S/C26H31N3O2/c1-20-6-4-7-25(27-20)26-28(18-21-8-12-23(30-2)13-9-21)16-5-17-29(26)19-22-10-14-24(31-3)15-11-22/h4,6-15,26H,5,16-19H2,1-3H3
InChIKeyCCDJHGPIVFNKLT-UHFFFAOYSA-N
XLogP4.81
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane?
The IUPAC name of 1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane (CID 1040090) is 1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane.
What is the SMILES notation for 1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane?
The canonical SMILES for 1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane is COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2cccc(C)n2)cc1.
What is the InChIKey of 1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane?
The InChIKey is CCDJHGPIVFNKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-20-6-4-7-25(27-20)26-28(18-21-8-12-23(30-2)13-9-21)16-5-17-29(26)19-22-10-14-24(31-3)15-11-22/h4,6-15,26H,5,16-19H2,1-3H3.
What are the key properties of 1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane?
1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane has a molecular weight of 417.55 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane is sourced from PubChem (CID 1040090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).