methyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate

C12H14N6O3 — CID 59153878

IUPACmethyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCOC(=O)C1=NNC(C(=O)NCc2ccc(N)cc2)=NN1
InChIInChI=1S/C12H14N6O3/c1-21-12(20)10-17-15-9(16-18-10)11(19)14-6-7-2-4-8(13)5-3-7/h2-5H,6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyPWUQFMUGCZSDFN-UHFFFAOYSA-N
MW290.28 g/mol
LogP-1.12
Rot. Bonds4

About methyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate

methyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate (PubChem CID 59153878) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate
PubChem CID59153878
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Namemethyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCOC(=O)C1=NNC(C(=O)NCc2ccc(N)cc2)=NN1
InChIInChI=1S/C12H14N6O3/c1-21-12(20)10-17-15-9(16-18-10)11(19)14-6-7-2-4-8(13)5-3-7/h2-5H,6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyPWUQFMUGCZSDFN-UHFFFAOYSA-N
XLogP-1.12
TPSA130.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate
CID 5358294
3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide
CID 59153726
N-[(4-aminophenyl)methyl]-3-methoxythiophene-2-carboxamide
CID 81116990
N-[(4-aminophenyl)methyl]-3-methylbenzamide
CID 60891807
methyl 4-amino-3-[(4-fluorophenyl)methylcarbamoyl]-1,2-thiazole-5-carboxylate
CID 50743406
N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide
CID 65205922
5-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide
CID 107229452
5-amino-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 81320128
N-[(4-aminophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 110480990
N-[(4-aminophenyl)methyl]-2-methylbenzamide
CID 60892796
2-acetamido-N-[(4-aminophenyl)methyl]acetamide;methoxymethane
CID 143901890
N-[(4-aminophenyl)methyl]-2,6-dimethylpyridine-3-carboxamide
CID 62830418

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The IUPAC name of methyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate (CID 59153878) is methyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate.
What is the SMILES notation for methyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The canonical SMILES for methyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate is COC(=O)C1=NNC(C(=O)NCc2ccc(N)cc2)=NN1.
What is the InChIKey of methyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The InChIKey is PWUQFMUGCZSDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-21-12(20)10-17-15-9(16-18-10)11(19)14-6-7-2-4-8(13)5-3-7/h2-5H,6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of methyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate?
methyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate has a molecular weight of 290.28 g/mol, XLogP of -1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate is sourced from PubChem (CID 59153878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).