3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine

C20H24N6O — CID 112954764

IUPAC3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccccc1Nc1cnnc(N(C)CCc2ccncc2)n1
InChIInChI=1S/C20H24N6O/c1-15(2)27-18-7-5-4-6-17(18)23-19-14-22-25-20(24-19)26(3)13-10-16-8-11-21-12-9-16/h4-9,11-12,14-15H,10,13H2,1-3H3,(H,23,24,25)
InChIKeyBKELYKIFTYRCDT-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.48
Rot. Bonds8

About 3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine

3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112954764) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112954764
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccccc1Nc1cnnc(N(C)CCc2ccncc2)n1
InChIInChI=1S/C20H24N6O/c1-15(2)27-18-7-5-4-6-17(18)23-19-14-22-25-20(24-19)26(3)13-10-16-8-11-21-12-9-16/h4-9,11-12,14-15H,10,13H2,1-3H3,(H,23,24,25)
InChIKeyBKELYKIFTYRCDT-UHFFFAOYSA-N
XLogP3.48
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-methyl-5-N-(2-methylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954720
5-N-(2,4-dimethoxyphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954767
3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954784
5-N-(3,4-dimethoxyphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954768
3-N-methyl-5-N-(4-methylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954722
5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954791
N-methyl-6-(2-propan-2-yloxyanilino)-N-(2-pyridin-4-ylethyl)pyridazine-3-carboxamide
CID 109122720
5-N-[2-(dimethylamino)ethyl]-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112944740
5-N-cyclopropyl-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112939132
3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112953842
5-N-(furan-2-ylmethyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112947192
3-[methyl(2-pyridin-4-ylethyl)amino]-N-(2-propan-2-yloxyphenyl)propanamide
CID 109026228

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine (CID 112954764) is 3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine is CC(C)Oc1ccccc1Nc1cnnc(N(C)CCc2ccncc2)n1.
What is the InChIKey of 3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is BKELYKIFTYRCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-15(2)27-18-7-5-4-6-17(18)23-19-14-22-25-20(24-19)26(3)13-10-16-8-11-21-12-9-16/h4-9,11-12,14-15H,10,13H2,1-3H3,(H,23,24,25).
What are the key properties of 3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 364.45 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).