methyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate

C12H17N5O3 — CID 62011702

IUPACmethyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate
SMILESCOC(=O)C(C)CN(C)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C12H17N5O3/c1-8(11(19)20-3)5-16(2)6-9-4-10(18)17-12(15-9)13-7-14-17/h4,7-8H,5-6H2,1-3H3,(H,13,14,15)
InChIKeyVQDNRHVOZGNFMC-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.34
Rot. Bonds5

About methyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate

methyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate (PubChem CID 62011702) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate
PubChem CID62011702
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Namemethyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate
SMILESCOC(=O)C(C)CN(C)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C12H17N5O3/c1-8(11(19)20-3)5-16(2)6-9-4-10(18)17-12(15-9)13-7-14-17/h4,7-8H,5-6H2,1-3H3,(H,13,14,15)
InChIKeyVQDNRHVOZGNFMC-UHFFFAOYSA-N
XLogP-0.34
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate (CID 62011702) is methyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate is COC(=O)C(C)CN(C)Cc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of methyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate?
The InChIKey is VQDNRHVOZGNFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-8(11(19)20-3)5-16(2)6-9-4-10(18)17-12(15-9)13-7-14-17/h4,7-8H,5-6H2,1-3H3,(H,13,14,15).
What are the key properties of methyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate?
methyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate has a molecular weight of 279.30 g/mol, XLogP of -0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate is sourced from PubChem (CID 62011702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).