6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine

C15H14N6O3 — CID 23478898

IUPAC6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])no1
InChIInChI=1S/C15H14N6O3/c1-10-7-12(20-24-10)19-15-13(21(22)23)14(17-9-18-15)16-8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H2,16,17,18,19,20)
InChIKeyVUKGJIZBYSJFNH-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.04
Rot. Bonds6

About 6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine

6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23478898) has the molecular formula C15H14N6O3 and a molecular weight of 326.32 g/mol. Its IUPAC name is 6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID23478898
Molecular FormulaC15H14N6O3
Molecular Weight326.32 g/mol
Exact Mass326.11
IUPAC Name6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])no1
InChIInChI=1S/C15H14N6O3/c1-10-7-12(20-24-10)19-15-13(21(22)23)14(17-9-18-15)16-8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H2,16,17,18,19,20)
InChIKeyVUKGJIZBYSJFNH-UHFFFAOYSA-N
XLogP3.04
TPSA119.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23478866
4-N-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478948
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23478869
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22531801
4-N-ethyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478134
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23478879
6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480318
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
N-benzyl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23488119
N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23488211
6-N-(3-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478871
4-N-(2,4-dimethylphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495449

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine (CID 23478898) is 6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine is Cc1cc(Nc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])no1.
What is the InChIKey of 6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is VUKGJIZBYSJFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3/c1-10-7-12(20-24-10)19-15-13(21(22)23)14(17-9-18-15)16-8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine?
6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 326.32 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23478898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).