6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine

C13H16N6O3 — CID 23482431

IUPAC6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCOc1cccc(Nc2ncnc(NN(C)C)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H16N6O3/c1-18(2)17-13-11(19(20)21)12(14-8-15-13)16-9-5-4-6-10(7-9)22-3/h4-8H,1-3H3,(H2,14,15,16,17)
InChIKeyBRERKXYUGHIDEA-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.03
Rot. Bonds6

About 6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine

6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine (PubChem CID 23482431) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine
PubChem CID23482431
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCOc1cccc(Nc2ncnc(NN(C)C)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H16N6O3/c1-18(2)17-13-11(19(20)21)12(14-8-15-13)16-9-5-4-6-10(7-9)22-3/h4-8H,1-3H3,(H2,14,15,16,17)
InChIKeyBRERKXYUGHIDEA-UHFFFAOYSA-N
XLogP2.03
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.03
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'}

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Related Compounds

4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482454
4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482538
4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23482438
6-N-(3-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478871
4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482445
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479585
N'-[6-(3-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23482505
4-N-(3-bromophenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533435
6-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532320
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
6-(2,2-diphenylhydrazinyl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 22530658
6-(2,2-dimethylhydrazinyl)-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22528173

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine (CID 23482431) is 6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine is COc1cccc(Nc2ncnc(NN(C)C)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is BRERKXYUGHIDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-18(2)17-13-11(19(20)21)12(14-8-15-13)16-9-5-4-6-10(7-9)22-3/h4-8H,1-3H3,(H2,14,15,16,17).
What are the key properties of 6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine?
6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 304.31 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23482431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).