2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine

C14H14N8O3 — CID 22316401

IUPAC2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine
SMILESCOc1cc(Cc2cnc(N=[N+]=[N-])nc2N=[N+]=[N-])cc(OC)c1OC
InChIInChI=1S/C14H14N8O3/c1-23-10-5-8(6-11(24-2)12(10)25-3)4-9-7-17-14(20-22-16)18-13(9)19-21-15/h5-7H,4H2,1-3H3
InChIKeyYRVGPLRZMXXQOF-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.98
Rot. Bonds7

About 2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine

2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine (PubChem CID 22316401) has the molecular formula C14H14N8O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine.

Molecular Properties

Compound Name2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine
PubChem CID22316401
Molecular FormulaC14H14N8O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine
SMILESCOc1cc(Cc2cnc(N=[N+]=[N-])nc2N=[N+]=[N-])cc(OC)c1OC
InChIInChI=1S/C14H14N8O3/c1-23-10-5-8(6-11(24-2)12(10)25-3)4-9-7-17-14(20-22-16)18-13(9)19-21-15/h5-7H,4H2,1-3H3
InChIKeyYRVGPLRZMXXQOF-UHFFFAOYSA-N
XLogP3.98
TPSA150.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine?
The IUPAC name of 2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine (CID 22316401) is 2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine.
What is the SMILES notation for 2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine?
The canonical SMILES for 2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine is COc1cc(Cc2cnc(N=[N+]=[N-])nc2N=[N+]=[N-])cc(OC)c1OC.
What is the InChIKey of 2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine?
The InChIKey is YRVGPLRZMXXQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N8O3/c1-23-10-5-8(6-11(24-2)12(10)25-3)4-9-7-17-14(20-22-16)18-13(9)19-21-15/h5-7H,4H2,1-3H3.
What are the key properties of 2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine?
2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine has a molecular weight of 342.32 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diazido-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine is sourced from PubChem (CID 22316401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).