methyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine

C9H17N5O2 — CID 174965534

IUPACmethyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine
SMILESCOC(=O)C(C)(C)C.Nc1ncnc(N)n1
InChIInChI=1S/C6H12O2.C3H5N5/c1-6(2,3)5(7)8-4;4-2-6-1-7-3(5)8-2/h1-4H3;1H,(H4,4,5,6,7,8)
InChIKeyVDANJVFLYHOIAY-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.24
Rot. Bonds

About methyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine

methyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine (PubChem CID 174965534) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is methyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Namemethyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine
PubChem CID174965534
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Namemethyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine
SMILESCOC(=O)C(C)(C)C.Nc1ncnc(N)n1
InChIInChI=1S/C6H12O2.C3H5N5/c1-6(2,3)5(7)8-4;4-2-6-1-7-3(5)8-2/h1-4H3;1H,(H4,4,5,6,7,8)
InChIKeyVDANJVFLYHOIAY-UHFFFAOYSA-N
XLogP0.24
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4,6-Diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate
CID 151898581
1,3,5-Triazin-2-yl 2-methylpropanoate
CID 175118874

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine?
The IUPAC name of methyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine (CID 174965534) is methyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine.
What is the SMILES notation for methyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine?
The canonical SMILES for methyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine is COC(=O)C(C)(C)C.Nc1ncnc(N)n1.
What is the InChIKey of methyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine?
The InChIKey is VDANJVFLYHOIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C3H5N5/c1-6(2,3)5(7)8-4;4-2-6-1-7-3(5)8-2/h1-4H3;1H,(H4,4,5,6,7,8).
What are the key properties of methyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine?
methyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine has a molecular weight of 227.27 g/mol, XLogP of 0.24, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethylpropanoate;1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 174965534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).