N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine

C12H19N5O3 — CID 107174257

IUPACN-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine
SMILESCOc1ncnc(N(C)C2CCCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O3/c1-16(9-4-3-6-13-7-5-9)11-10(17(18)19)12(20-2)15-8-14-11/h8-9,13H,3-7H2,1-2H3
InChIKeyGMFZFPFJKDCIMT-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.97
Rot. Bonds4

About N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine

N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine (PubChem CID 107174257) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine.

Molecular Properties

Compound NameN-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine
PubChem CID107174257
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC NameN-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine
SMILESCOc1ncnc(N(C)C2CCCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O3/c1-16(9-4-3-6-13-7-5-9)11-10(17(18)19)12(20-2)15-8-14-11/h8-9,13H,3-7H2,1-2H3
InChIKeyGMFZFPFJKDCIMT-UHFFFAOYSA-N
XLogP0.97
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine
CID 116653219
4-N-cyclohexyl-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 112726456
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine
CID 107260569
N-cyclopropyl-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80944111
1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol
CID 114952069
N-(azepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 107174233
N-(azepan-4-yl)-6-methoxy-N-methylisoquinolin-1-amine
CID 107174267
4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 23493746
6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 107174173
N-methyl-N-(1-methylpiperidin-4-yl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489477
4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 112726545
N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
CID 107173916

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine?
The IUPAC name of N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine (CID 107174257) is N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine.
What is the SMILES notation for N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine?
The canonical SMILES for N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine is COc1ncnc(N(C)C2CCCNCC2)c1[N+](=O)[O-].
What is the InChIKey of N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine?
The InChIKey is GMFZFPFJKDCIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-16(9-4-3-6-13-7-5-9)11-10(17(18)19)12(20-2)15-8-14-11/h8-9,13H,3-7H2,1-2H3.
What are the key properties of N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine?
N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine has a molecular weight of 281.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine is sourced from PubChem (CID 107174257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).