3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine

C21H26N6 — CID 112952287

IUPAC3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1cccc(C(C)C)c1Nc1nncc(NCc2cccnc2)n1
InChIInChI=1S/C21H26N6/c1-14(2)17-8-5-9-18(15(3)4)20(17)26-21-25-19(13-24-27-21)23-12-16-7-6-10-22-11-16/h5-11,13-15H,12H2,1-4H3,(H2,23,25,26,27)
InChIKeyAEDFKXNILSUFMM-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.87
Rot. Bonds7

About 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine

3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112952287) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112952287
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1cccc(C(C)C)c1Nc1nncc(NCc2cccnc2)n1
InChIInChI=1S/C21H26N6/c1-14(2)17-8-5-9-18(15(3)4)20(17)26-21-25-19(13-24-27-21)23-12-16-7-6-10-22-11-16/h5-11,13-15H,12H2,1-4H3,(H2,23,25,26,27)
InChIKeyAEDFKXNILSUFMM-UHFFFAOYSA-N
XLogP4.87
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112947662
5-N-(2-methyl-6-propan-2-ylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952385
3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112940492
3-N-(3-methoxyphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952247
N-[3-[[5-(pyridin-3-ylmethylamino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112952262
5-N-[(4-methoxyphenyl)methyl]-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951026
5-N-[2,6-di(propan-2-yl)phenyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951283
5-N-butan-2-yl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112940818
5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112952258
5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112952291
2-N-(2-propan-2-ylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893465
3-N-prop-2-enyl-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939712

Frequently Asked Questions

What is the IUPAC name of 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112952287) is 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine is CC(C)c1cccc(C(C)C)c1Nc1nncc(NCc2cccnc2)n1.
What is the InChIKey of 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is AEDFKXNILSUFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c1-14(2)17-8-5-9-18(15(3)4)20(17)26-21-25-19(13-24-27-21)23-12-16-7-6-10-22-11-16/h5-11,13-15H,12H2,1-4H3,(H2,23,25,26,27).
What are the key properties of 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 362.48 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112952287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).