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

C20H29N5O — CID 112944499

IUPAC3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1cccc(C(C)C)c1Nc1nncc(NCC2CCCO2)n1
InChIInChI=1S/C20H29N5O/c1-13(2)16-8-5-9-17(14(3)4)19(16)24-20-23-18(12-22-25-20)21-11-15-7-6-10-26-15/h5,8-9,12-15H,6-7,10-11H2,1-4H3,(H2,21,23,24,25)
InChIKeyKKQYEURLVFPFKT-UHFFFAOYSA-N
MW355.49 g/mol
LogP4.45
Rot. Bonds7

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

3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112944499) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112944499
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1cccc(C(C)C)c1Nc1nncc(NCC2CCCO2)n1
InChIInChI=1S/C20H29N5O/c1-13(2)16-8-5-9-17(14(3)4)19(16)24-20-23-18(12-22-25-20)21-11-15-7-6-10-26-15/h5,8-9,12-15H,6-7,10-11H2,1-4H3,(H2,21,23,24,25)
InChIKeyKKQYEURLVFPFKT-UHFFFAOYSA-N
XLogP4.45
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-N-(2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944420
3-N-(3-chlorophenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944446
3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944433
5-N-(2,6-diethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944621
3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944495
methyl 4-[[5-(oxolan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112944478
5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112947662
5-N-(oxolan-2-ylmethyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944366
5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944587
5-N-(2-ethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944614
3-N-[3-(dimethylamino)propyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944346
3-N-cyclopentyl-5-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941777

Frequently Asked Questions

What is the IUPAC name of 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112944499) is 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-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-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is CC(C)c1cccc(C(C)C)c1Nc1nncc(NCC2CCCO2)n1.
What is the InChIKey of 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is KKQYEURLVFPFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-13(2)16-8-5-9-17(14(3)4)19(16)24-20-23-18(12-22-25-20)21-11-15-7-6-10-26-15/h5,8-9,12-15H,6-7,10-11H2,1-4H3,(H2,21,23,24,25).
What are the key properties of 3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 355.49 g/mol, XLogP of 4.45, 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-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112944499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).