5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine

C18H20N6O3 — CID 112952291

IUPAC5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Nc2nncc(NCc3cccnc3)n2)cc(OC)c1OC
InChIInChI=1S/C18H20N6O3/c1-25-14-7-13(8-15(26-2)17(14)27-3)22-18-23-16(11-21-24-18)20-10-12-5-4-6-19-9-12/h4-9,11H,10H2,1-3H3,(H2,20,22,23,24)
InChIKeyKHEFUIFONQNHMR-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.65
Rot. Bonds8

About 5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine

5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112952291) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112952291
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Nc2nncc(NCc3cccnc3)n2)cc(OC)c1OC
InChIInChI=1S/C18H20N6O3/c1-25-14-7-13(8-15(26-2)17(14)27-3)22-18-23-16(11-21-24-18)20-10-12-5-4-6-19-9-12/h4-9,11H,10H2,1-3H3,(H2,20,22,23,24)
InChIKeyKHEFUIFONQNHMR-UHFFFAOYSA-N
XLogP2.65
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-methyl-4-N-(pyridin-3-ylmethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112919540
5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112948682
3-N-(3-methoxyphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952247
3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952303
5-N-[(4-methoxyphenyl)methyl]-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951026
5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952411
5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940044
N-[3-[[5-(pyridin-3-ylmethylamino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112952262
5-N-(2-methoxyphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967104
3-N-[(2-methoxyphenyl)methyl]-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951002
3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112940492
5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112952258

Frequently Asked Questions

What is the IUPAC name of 5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112952291) is 5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1cc(Nc2nncc(NCc3cccnc3)n2)cc(OC)c1OC.
What is the InChIKey of 5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is KHEFUIFONQNHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-25-14-7-13(8-15(26-2)17(14)27-3)22-18-23-16(11-21-24-18)20-10-12-5-4-6-19-9-12/h4-9,11H,10H2,1-3H3,(H2,20,22,23,24).
What are the key properties of 5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 368.40 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112952291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).