3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

C21H25N5O3 — CID 112954340

IUPAC3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2cnnc(NCc3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C21H25N5O3/c1-27-17-7-4-15(5-8-17)10-11-22-20-14-24-26-21(25-20)23-13-16-6-9-18(28-2)19(12-16)29-3/h4-9,12,14H,10-11,13H2,1-3H3,(H2,22,23,25,26)
InChIKeyGSDKFBNUDYYIME-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.16
Rot. Bonds10

About 3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112954340) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112954340
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2cnnc(NCc3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C21H25N5O3/c1-27-17-7-4-15(5-8-17)10-11-22-20-14-24-26-21(25-20)23-13-16-6-9-18(28-2)19(12-16)29-3/h4-9,12,14H,10-11,13H2,1-3H3,(H2,22,23,25,26)
InChIKeyGSDKFBNUDYYIME-UHFFFAOYSA-N
XLogP3.16
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938348
5-N-[2-(4-methoxyphenyl)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950891
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956434
5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940509
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112942979
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954114
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861690
5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954514
3-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938744
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954466
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956351
3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112940896

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112954340) is 3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is COc1ccc(CCNc2cnnc(NCc3ccc(OC)c(OC)c3)n2)cc1.
What is the InChIKey of 3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is GSDKFBNUDYYIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-27-17-7-4-15(5-8-17)10-11-22-20-14-24-26-21(25-20)23-13-16-6-9-18(28-2)19(12-16)29-3/h4-9,12,14H,10-11,13H2,1-3H3,(H2,22,23,25,26).
What are the key properties of 3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 395.46 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).