methyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate

C10H13N7O2 — CID 80798771

IUPACmethyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate
SMILESCOC(=O)CCNc1nc(N)nc(-n2ccnc2)n1
InChIInChI=1S/C10H13N7O2/c1-19-7(18)2-3-13-9-14-8(11)15-10(16-9)17-5-4-12-6-17/h4-6H,2-3H2,1H3,(H3,11,13,14,15,16)
InChIKeyQGHKLWYISJFJNR-UHFFFAOYSA-N
MW263.26 g/mol
LogP-0.39
Rot. Bonds5

About methyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate

methyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate (PubChem CID 80798771) has the molecular formula C10H13N7O2 and a molecular weight of 263.26 g/mol. Its IUPAC name is methyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate
PubChem CID80798771
Molecular FormulaC10H13N7O2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Namemethyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate
SMILESCOC(=O)CCNc1nc(N)nc(-n2ccnc2)n1
InChIInChI=1S/C10H13N7O2/c1-19-7(18)2-3-13-9-14-8(11)15-10(16-9)17-5-4-12-6-17/h4-6H,2-3H2,1H3,(H3,11,13,14,15,16)
InChIKeyQGHKLWYISJFJNR-UHFFFAOYSA-N
XLogP-0.39
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

6-imidazol-1-yl-2-N-[2-(2-methoxyethoxy)ethyl]-1,3,5-triazine-2,4-diamine
CID 80813959
3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propan-1-ol
CID 80772756
N-[2-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethyl]methanesulfonamide
CID 80787090
2-N-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80770284
methyl 3-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propanoate
CID 80798765
2-N-(2-cyclopentyloxyethyl)-6-imidazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80818639
6-imidazol-1-yl-2-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3,5-triazine-2,4-diamine
CID 80846392
6-imidazol-1-yl-2-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine
CID 80791101
6-imidazol-1-yl-2-N-[(2-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine
CID 80774693
6-imidazol-1-yl-2-N-(pyridin-3-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80773392
2-N-(3,3-dimethylbutan-2-yl)-6-imidazol-1-yl-1,3,5-triazine-2,4-diamine
CID 104830624
2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]ethylurea
CID 83114169

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate?
The IUPAC name of methyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate (CID 80798771) is methyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate is COC(=O)CCNc1nc(N)nc(-n2ccnc2)n1.
What is the InChIKey of methyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate?
The InChIKey is QGHKLWYISJFJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O2/c1-19-7(18)2-3-13-9-14-8(11)15-10(16-9)17-5-4-12-6-17/h4-6H,2-3H2,1H3,(H3,11,13,14,15,16).
What are the key properties of methyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate?
methyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate has a molecular weight of 263.26 g/mol, XLogP of -0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]propanoate is sourced from PubChem (CID 80798771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).