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

C17H25N5O2 — CID 112940896

IUPAC3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1nncc(NCCc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C17H25N5O2/c1-5-12(2)20-17-21-16(11-19-22-17)18-9-8-13-6-7-14(23-3)15(10-13)24-4/h6-7,10-12H,5,8-9H2,1-4H3,(H2,18,20,21,22)
InChIKeyPKDKGDCJMDDXBK-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.75
Rot. Bonds9

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

3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112940896) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112940896
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1nncc(NCCc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C17H25N5O2/c1-5-12(2)20-17-21-16(11-19-22-17)18-9-8-13-6-7-14(23-3)15(10-13)24-4/h6-7,10-12H,5,8-9H2,1-4H3,(H2,18,20,21,22)
InChIKeyPKDKGDCJMDDXBK-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940509
3-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938744
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954340
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938348
2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112909090
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943156
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine
CID 112941280
2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112934019
3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940967
3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112940921
5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956165
3-N-(3,4-dimethoxyphenyl)-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953717

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112940896) is 3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is CCC(C)Nc1nncc(NCCc2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is PKDKGDCJMDDXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-5-12(2)20-17-21-16(11-19-22-17)18-9-8-13-6-7-14(23-3)15(10-13)24-4/h6-7,10-12H,5,8-9H2,1-4H3,(H2,18,20,21,22).
What are the key properties of 3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 331.42 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).