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

C19H27N7O — CID 112944669

IUPAC5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCN1CCN(c2ccc(Nc3cnnc(NCC4CCCO4)n3)cc2)CC1
InChIInChI=1S/C19H27N7O/c1-25-8-10-26(11-9-25)16-6-4-15(5-7-16)22-18-14-21-24-19(23-18)20-13-17-3-2-12-27-17/h4-7,14,17H,2-3,8-13H2,1H3,(H2,20,22,23,24)
InChIKeyGYFPWJHMOVPIKF-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.96
Rot. Bonds6

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

5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112944669) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112944669
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCN1CCN(c2ccc(Nc3cnnc(NCC4CCCO4)n3)cc2)CC1
InChIInChI=1S/C19H27N7O/c1-25-8-10-26(11-9-25)16-6-4-15(5-7-16)22-18-14-21-24-19(23-18)20-13-17-3-2-12-27-17/h4-7,14,17H,2-3,8-13H2,1H3,(H2,20,22,23,24)
InChIKeyGYFPWJHMOVPIKF-UHFFFAOYSA-N
XLogP1.96
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944667
5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944629
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945380
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-1,2,4-triazin-3-amine
CID 112944563
5-N-(2,6-diethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944621
3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944433
5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944587
5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944687
2-methyl-6-N-(oxolan-2-ylmethyl)-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112870136
5-N-(2-ethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944614
6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112912539
methyl 4-[[5-(oxolan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112944478

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112944669) is 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is CN1CCN(c2ccc(Nc3cnnc(NCC4CCCO4)n3)cc2)CC1.
What is the InChIKey of 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is GYFPWJHMOVPIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O/c1-25-8-10-26(11-9-25)16-6-4-15(5-7-16)22-18-14-21-24-19(23-18)20-13-17-3-2-12-27-17/h4-7,14,17H,2-3,8-13H2,1H3,(H2,20,22,23,24).
What are the key properties of 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 369.47 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112944669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).