6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione

C20H19N5O2 — CID 56924725

IUPAC6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Cn2c(=O)cc(N=[N+]=[N-])n(Cc3ccccc3)c2=O)c1
InChIInChI=1S/C20H19N5O2/c1-14-8-15(2)10-17(9-14)13-25-19(26)11-18(22-23-21)24(20(25)27)12-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3
InChIKeyPSKIVMRAJOBOST-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.67
Rot. Bonds5

About 6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione

6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 56924725) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione
PubChem CID56924725
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Cn2c(=O)cc(N=[N+]=[N-])n(Cc3ccccc3)c2=O)c1
InChIInChI=1S/C20H19N5O2/c1-14-8-15(2)10-17(9-14)13-25-19(26)11-18(22-23-21)24(20(25)27)12-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3
InChIKeyPSKIVMRAJOBOST-UHFFFAOYSA-N
XLogP3.67
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione (CID 56924725) is 6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione is Cc1cc(C)cc(Cn2c(=O)cc(N=[N+]=[N-])n(Cc3ccccc3)c2=O)c1.
What is the InChIKey of 6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is PSKIVMRAJOBOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-14-8-15(2)10-17(9-14)13-25-19(26)11-18(22-23-21)24(20(25)27)12-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3.
What are the key properties of 6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione?
6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 361.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 56924725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).