dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate

C20H21N7O4 — CID 168568391

IUPACdimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1-c1nc(Nc2nc(C)cc(C)n2)n[nH]1)C(=O)OC
InChIInChI=1S/C20H21N7O4/c1-11-9-12(2)22-19(21-11)25-20-24-17(26-27-20)13-7-5-6-8-14(13)23-15(18(29)31-4)10-16(28)30-3/h5-10,23H,1-4H3,(H2,21,22,24,25,26,27)/b15-10+
InChIKeyTZMHRDARACJSBM-XNTDXEJSSA-N
MW423.43 g/mol
LogP2.26
Rot. Bonds7

About dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate

dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate (PubChem CID 168568391) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate
PubChem CID168568391
Molecular FormulaC20H21N7O4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Namedimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1-c1nc(Nc2nc(C)cc(C)n2)n[nH]1)C(=O)OC
InChIInChI=1S/C20H21N7O4/c1-11-9-12(2)22-19(21-11)25-20-24-17(26-27-20)13-7-5-6-8-14(13)23-15(18(29)31-4)10-16(28)30-3/h5-10,23H,1-4H3,(H2,21,22,24,25,26,27)/b15-10+
InChIKeyTZMHRDARACJSBM-XNTDXEJSSA-N
XLogP2.26
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate
CID 168569919
5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde
CID 169334651
1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea
CID 2016816
dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate
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dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
CID 168567875
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
CID 168566195
dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate
CID 168566839
dimethyl (E)-2-(2-sulfamoylanilino)but-2-enedioate
CID 13001549
dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate
CID 168566380
dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate
CID 168566197

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate (CID 168568391) is dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1-c1nc(Nc2nc(C)cc(C)n2)n[nH]1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate?
The InChIKey is TZMHRDARACJSBM-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H21N7O4/c1-11-9-12(2)22-19(21-11)25-20-24-17(26-27-20)13-7-5-6-8-14(13)23-15(18(29)31-4)10-16(28)30-3/h5-10,23H,1-4H3,(H2,21,22,24,25,26,27)/b15-10+.
What are the key properties of dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate?
dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate has a molecular weight of 423.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate is sourced from PubChem (CID 168568391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).