6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine

C13H22N6O3 — CID 3387038

IUPAC6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C13H22N6O3/c1-22-9-6-15-13-16-11(14)10(19(20)21)12(17-13)18-7-4-2-3-5-8-18/h2-9H2,1H3,(H3,14,15,16,17)
InChIKeyTUHLCFBWCFPADA-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.41
Rot. Bonds6

About 6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine

6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3387038) has the molecular formula C13H22N6O3 and a molecular weight of 310.36 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine
PubChem CID3387038
Molecular FormulaC13H22N6O3
Molecular Weight310.36 g/mol
Exact Mass310.18
IUPAC Name6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C13H22N6O3/c1-22-9-6-15-13-16-11(14)10(19(20)21)12(17-13)18-7-4-2-3-5-8-18/h2-9H2,1H3,(H3,14,15,16,17)
InChIKeyTUHLCFBWCFPADA-UHFFFAOYSA-N
XLogP1.41
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N4-cyclohexyl-N2-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3278590
6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
CID 3283737
N-Methyl-5-nitro-N'-(tetrahydro-furan-2-ylmethyl)-pyrimidine-2,4,6-triamine
CID 3290758
6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine
CID 3310867
2-[[6-Amino-2-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3435197
2-(2-((4-Amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl)amino)ethoxy)ethanol
CID 3573667
2-N,2-N-dimethyl-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3622726
4-N-cyclohexyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3648878
2-[2-[[4-Amino-6-(cyclohexylamino)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol
CID 3728131
2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
CID 3771205
6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine
CID 3830679
6-(Azepan-1-yl)-N~2~-methyl-5-nitropyrimidine-2,4-diamine
CID 3884387

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine (CID 3387038) is 6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine is COCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1.
What is the InChIKey of 6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is TUHLCFBWCFPADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O3/c1-22-9-6-15-13-16-11(14)10(19(20)21)12(17-13)18-7-4-2-3-5-8-18/h2-9H2,1H3,(H3,14,15,16,17).
What are the key properties of 6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine?
6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 310.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3387038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).