1,3-bis[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-diazinane

C25H29N3O2 — CID 1040095

IUPAC1,3-bis[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-diazinane
SMILESCOc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccncc2)cc1
InChIInChI=1S/C25H29N3O2/c1-29-23-8-4-20(5-9-23)18-27-16-3-17-28(25(27)22-12-14-26-15-13-22)19-21-6-10-24(30-2)11-7-21/h4-15,25H,3,16-19H2,1-2H3
InChIKeyCLDRJCXRFSTTGX-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.51
Rot. Bonds7

About 1,3-bis[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-diazinane

1,3-bis[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-diazinane (PubChem CID 1040095) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1,3-bis[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-diazinane.

Molecular Properties

Compound Name1,3-bis[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-diazinane
PubChem CID1040095
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name1,3-bis[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-diazinane
SMILESCOc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccncc2)cc1
InChIInChI=1S/C25H29N3O2/c1-29-23-8-4-20(5-9-23)18-27-16-3-17-28(25(27)22-12-14-26-15-13-22)19-21-6-10-24(30-2)11-7-21/h4-15,25H,3,16-19H2,1-2H3
InChIKeyCLDRJCXRFSTTGX-UHFFFAOYSA-N
XLogP4.51
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.51
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-pyridin-4-yl-1,3-diazinane?
The IUPAC name of 1,3-bis[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-diazinane (CID 1040095) is 1,3-bis[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-diazinane.
What is the SMILES notation for 1,3-bis[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-diazinane?
The canonical SMILES for 1,3-bis[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-diazinane is COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccncc2)cc1.
What is the InChIKey of 1,3-bis[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-diazinane?
The InChIKey is CLDRJCXRFSTTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-29-23-8-4-20(5-9-23)18-27-16-3-17-28(25(27)22-12-14-26-15-13-22)19-21-6-10-24(30-2)11-7-21/h4-15,25H,3,16-19H2,1-2H3.
What are the key properties of 1,3-bis[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-diazinane?
1,3-bis[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-diazinane has a molecular weight of 403.53 g/mol, XLogP of 4.51, 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-pyridin-4-yl-1,3-diazinane is sourced from PubChem (CID 1040095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).