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

C20H22N5O4+ — CID 10715700

IUPACdimethyl 2-[(3-benzyl-5,7-dimethyl-[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+]1Cc1ccccc1)C(=O)OC
InChIInChI=1S/C20H21N5O4/c1-13-10-14(2)25-20(21-13)24(12-15-8-6-5-7-9-15)19(23-25)22-16(18(27)29-4)11-17(26)28-3/h5-11H,12H2,1-4H3/p+1
InChIKeyBSDDNOXXOKQXPH-UHFFFAOYSA-O
MW396.43 g/mol
LogP1.32
Rot. Bonds6

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

dimethyl 2-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate (PubChem CID 10715700) has the molecular formula C20H22N5O4+ and a molecular weight of 396.43 g/mol. Its IUPAC name is dimethyl 2-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate
PubChem CID10715700
Molecular FormulaC20H22N5O4+
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Namedimethyl 2-[(3-benzyl-5,7-dimethyl-[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+]1Cc1ccccc1)C(=O)OC
InChIInChI=1S/C20H21N5O4/c1-13-10-14(2)25-20(21-13)24(12-15-8-6-5-7-9-15)19(23-25)22-16(18(27)29-4)11-17(26)28-3/h5-11H,12H2,1-4H3/p+1
InChIKeyBSDDNOXXOKQXPH-UHFFFAOYSA-O
XLogP1.32
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.32
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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Related Compounds

dimethyl 2-[(3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate
CID 10639322
(E,3E)-3-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)imino]-1-methoxyprop-1-en-1-olate
CID 10830763
3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium
CID 677351
dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
CID 168569023
dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate
CID 168570409
dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate
CID 168566704
dimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate
CID 168570732
dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate
CID 168568391
dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
methyl sulfate;3,5,7-trimethyl-N-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-amine
CID 10785057
dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate
CID 168570403
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl 2-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate (CID 10715700) is dimethyl 2-[(3-benzyl-5,7-dimethyl-[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-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl 2-[(3-benzyl-5,7-dimethyl-[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+]1Cc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate?
The InChIKey is BSDDNOXXOKQXPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N5O4/c1-13-10-14(2)25-20(21-13)24(12-15-8-6-5-7-9-15)19(23-25)22-16(18(27)29-4)11-17(26)28-3/h5-11H,12H2,1-4H3/p+1.
What are the key properties of dimethyl 2-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate?
dimethyl 2-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate has a molecular weight of 396.43 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)amino]but-2-enedioate is sourced from PubChem (CID 10715700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).