6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine

C9H11N7O3 — CID 106411590

IUPAC6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1nc(CNc2nc(N)nc(C)c2[N+](=O)[O-])no1
InChIInChI=1S/C9H11N7O3/c1-4-7(16(17)18)8(14-9(10)12-4)11-3-6-13-5(2)19-15-6/h3H2,1-2H3,(H3,10,11,12,14)
InChIKeyHEXZXUKVWUUXNH-UHFFFAOYSA-N
MW265.23 g/mol
LogP0.58
Rot. Bonds4

About 6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine

6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 106411590) has the molecular formula C9H11N7O3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID106411590
Molecular FormulaC9H11N7O3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1nc(CNc2nc(N)nc(C)c2[N+](=O)[O-])no1
InChIInChI=1S/C9H11N7O3/c1-4-7(16(17)18)8(14-9(10)12-4)11-3-6-13-5(2)19-15-6/h3H2,1-2H3,(H3,10,11,12,14)
InChIKeyHEXZXUKVWUUXNH-UHFFFAOYSA-N
XLogP0.58
TPSA145.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-hydrazinyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 114185580
4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 114044764
3-methyl-7-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 175800458
1-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-2-methylpentan-2-ol
CID 106296268
4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 114045293
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitropyridin-3-amine
CID 103703201
1-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106257823
6-hydrazinyl-2,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-4-amine
CID 106412399
3,5-dichloro-6-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-2,6-diamine
CID 106411585
4-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 114044198
5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid
CID 106400542
3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
CID 103703220

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine (CID 106411590) is 6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine is Cc1nc(CNc2nc(N)nc(C)c2[N+](=O)[O-])no1.
What is the InChIKey of 6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is HEXZXUKVWUUXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O3/c1-4-7(16(17)18)8(14-9(10)12-4)11-3-6-13-5(2)19-15-6/h3H2,1-2H3,(H3,10,11,12,14).
What are the key properties of 6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine?
6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 265.23 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 106411590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).