5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine

C22H27N5O2 — CID 112956388

IUPAC5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CNc2nncc(N(Cc3ccccc3)C(C)C)n2)cc1OC
InChIInChI=1S/C22H27N5O2/c1-16(2)27(15-17-8-6-5-7-9-17)21-14-24-26-22(25-21)23-13-18-10-11-19(28-3)20(12-18)29-4/h5-12,14,16H,13,15H2,1-4H3,(H,23,25,26)
InChIKeyMEYXMTVEXIIVAR-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.92
Rot. Bonds9

About 5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine

5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine (PubChem CID 112956388) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
PubChem CID112956388
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CNc2nncc(N(Cc3ccccc3)C(C)C)n2)cc1OC
InChIInChI=1S/C22H27N5O2/c1-16(2)27(15-17-8-6-5-7-9-17)21-14-24-26-22(25-21)23-13-18-10-11-19(28-3)20(12-18)29-4/h5-12,14,16H,13,15H2,1-4H3,(H,23,25,26)
InChIKeyMEYXMTVEXIIVAR-UHFFFAOYSA-N
XLogP3.92
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-benzyl-3-N-phenyl-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959376
5-N-benzyl-3-N-(4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959379
5-N-benzyl-3-N-(3,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959444
5-N-benzyl-3-N-(2,6-difluorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959457
5-N-benzyl-3-N-(2-fluorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959398
3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112950773
5-N-benzyl-3-N-methyl-3-N-phenyl-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959380
3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959508
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938348
N'-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-N'-propan-2-yloxamide
CID 108985863
3-N-benzyl-5-N,5-N-diethyl-1,2,4-triazine-3,5-diamine
CID 112947736
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956434

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine (CID 112956388) is 5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine is COc1ccc(CNc2nncc(N(Cc3ccccc3)C(C)C)n2)cc1OC.
What is the InChIKey of 5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The InChIKey is MEYXMTVEXIIVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16(2)27(15-17-8-6-5-7-9-17)21-14-24-26-22(25-21)23-13-18-10-11-19(28-3)20(12-18)29-4/h5-12,14,16H,13,15H2,1-4H3,(H,23,25,26).
What are the key properties of 5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine has a molecular weight of 393.49 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112956388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).