dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate

C14H18N5O4+ — CID 10639322

IUPACdimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate
SMILESCOC(=O)C=C(Nc1nn2c(C)cc(C)nc2[n+]1C)C(=O)OC
InChIInChI=1S/C14H17N5O4/c1-8-6-9(2)19-14(15-8)18(3)13(17-19)16-10(12(21)23-5)7-11(20)22-4/h6-7H,1-5H3/p+1
InChIKeyCCRNEBJFXMOFQI-UHFFFAOYSA-O
MW320.33 g/mol
LogP-0.19
Rot. Bonds4

About dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate

dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate (PubChem CID 10639322) has the molecular formula C14H18N5O4+ and a molecular weight of 320.33 g/mol. Its IUPAC name is dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate
PubChem CID10639322
Molecular FormulaC14H18N5O4+
Molecular Weight320.33 g/mol
Exact Mass320.14
IUPAC Namedimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate
SMILESCOC(=O)C=C(Nc1nn2c(C)cc(C)nc2[n+]1C)C(=O)OC
InChIInChI=1S/C14H17N5O4/c1-8-6-9(2)19-14(15-8)18(3)13(17-19)16-10(12(21)23-5)7-11(20)22-4/h6-7H,1-5H3/p+1
InChIKeyCCRNEBJFXMOFQI-UHFFFAOYSA-O
XLogP-0.19
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate (CID 10639322) is dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate is COC(=O)C=C(Nc1nn2c(C)cc(C)nc2[n+]1C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate?
The InChIKey is CCRNEBJFXMOFQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N5O4/c1-8-6-9(2)19-14(15-8)18(3)13(17-19)16-10(12(21)23-5)7-11(20)22-4/h6-7H,1-5H3/p+1.
What are the key properties of dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate?
dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate has a molecular weight of 320.33 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate is sourced from PubChem (CID 10639322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).