[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate

C19H22N8O2 — CID 153296970

IUPAC[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate
SMILESCCC(=NN=C(C)c1cncnc1)OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C19H22N8O2/c1-5-18(23-22-14(3)15-9-20-12-21-10-15)29-11-16-13(2)7-6-8-17(16)27-19(28)26(4)24-25-27/h6-10,12H,5,11H2,1-4H3
InChIKeyCLTURPPTPXKCRW-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.81
Rot. Bonds6

About [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate (PubChem CID 153296970) has the molecular formula C19H22N8O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate.

Molecular Properties

Compound Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate
PubChem CID153296970
Molecular FormulaC19H22N8O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate
SMILESCCC(=NN=C(C)c1cncnc1)OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C19H22N8O2/c1-5-18(23-22-14(3)15-9-20-12-21-10-15)29-11-16-13(2)7-6-8-17(16)27-19(28)26(4)24-25-27/h6-10,12H,5,11H2,1-4H3
InChIKeyCLTURPPTPXKCRW-UHFFFAOYSA-N
XLogP1.81
TPSA112.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate?
The IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate (CID 153296970) is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate.
What is the SMILES notation for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate?
The canonical SMILES for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate is CCC(=NN=C(C)c1cncnc1)OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate?
The InChIKey is CLTURPPTPXKCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2/c1-5-18(23-22-14(3)15-9-20-12-21-10-15)29-11-16-13(2)7-6-8-17(16)27-19(28)26(4)24-25-27/h6-10,12H,5,11H2,1-4H3.
What are the key properties of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate?
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate has a molecular weight of 394.44 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate is sourced from PubChem (CID 153296970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).