3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine

C21H25N7O — CID 112954784

IUPAC3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCN(CCc1ccncc1)c1nncc(Nc2ccccc2N2CCOCC2)n1
InChIInChI=1S/C21H25N7O/c1-27(11-8-17-6-9-22-10-7-17)21-25-20(16-23-26-21)24-18-4-2-3-5-19(18)28-12-14-29-15-13-28/h2-7,9-10,16H,8,11-15H2,1H3,(H,24,25,26)
InChIKeyMJFDYNROCRCJCL-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.53
Rot. Bonds7

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

3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112954784) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112954784
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCN(CCc1ccncc1)c1nncc(Nc2ccccc2N2CCOCC2)n1
InChIInChI=1S/C21H25N7O/c1-27(11-8-17-6-9-22-10-7-17)21-25-20(16-23-26-21)24-18-4-2-3-5-19(18)28-12-14-29-15-13-28/h2-7,9-10,16H,8,11-15H2,1H3,(H,24,25,26)
InChIKeyMJFDYNROCRCJCL-UHFFFAOYSA-N
XLogP2.53
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951804
3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954764
3-N-methyl-5-N-(4-methylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954722
N-methyl-5-(4-phenylpiperazin-1-yl)-N-(2-pyridin-4-ylethyl)-1,2,4-triazin-3-amine
CID 112954689
5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954791
5-N-cyclopropyl-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112939132
5-N-(2,4-dimethoxyphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954767
N'-methyl-N-(2-morpholin-4-ylphenyl)-N'-(2-pyridin-4-ylethyl)propanediamide
CID 108948987
5-N-[2-(dimethylamino)ethyl]-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112944740
N-methyl-3-(2-morpholin-4-ylanilino)-N-(2-pyridin-4-ylethyl)propanamide
CID 109026104
5-(azepan-1-yl)-N-methyl-N-(2-pyridin-4-ylethyl)-1,2,4-triazin-3-amine
CID 112954718

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine (CID 112954784) is 3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine is CN(CCc1ccncc1)c1nncc(Nc2ccccc2N2CCOCC2)n1.
What is the InChIKey of 3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MJFDYNROCRCJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-27(11-8-17-6-9-22-10-7-17)21-25-20(16-23-26-21)24-18-4-2-3-5-19(18)28-12-14-29-15-13-28/h2-7,9-10,16H,8,11-15H2,1H3,(H,24,25,26).
What are the key properties of 3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 391.48 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).