5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine

C17H25N5O2 — CID 112940509

IUPAC5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2cnnc(NCC(C)C)n2)cc1OC
InChIInChI=1S/C17H25N5O2/c1-12(2)10-19-17-21-16(11-20-22-17)18-8-7-13-5-6-14(23-3)15(9-13)24-4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H2,18,19,21,22)
InChIKeyQGGNXAZWBQLWOV-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.61
Rot. Bonds9

About 5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine

5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112940509) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112940509
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2cnnc(NCC(C)C)n2)cc1OC
InChIInChI=1S/C17H25N5O2/c1-12(2)10-19-17-21-16(11-20-22-17)18-8-7-13-5-6-14(23-3)15(9-13)24-4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H2,18,19,21,22)
InChIKeyQGGNXAZWBQLWOV-UHFFFAOYSA-N
XLogP2.61
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938744
3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112940896
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954340
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943156
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938348
5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112956097
3-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956071
5-N-[(2-methoxyphenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940487
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
CID 112954242
3-N-(3,4-dimethoxyphenyl)-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953717
5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956165
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112942979

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine (CID 112940509) is 5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine is COc1ccc(CCNc2cnnc(NCC(C)C)n2)cc1OC.
What is the InChIKey of 5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is QGGNXAZWBQLWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-12(2)10-19-17-21-16(11-20-22-17)18-8-7-13-5-6-14(23-3)15(9-13)24-4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H2,18,19,21,22).
What are the key properties of 5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 331.42 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).