N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine

C13H21N5O2 — CID 80833797

IUPACN-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(N2CCCC(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-3-14-12-11(18(19)20)13(16-9-15-12)17-7-4-5-10(2)6-8-17/h9-10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyCURGQSHNIPVGSF-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.44
Rot. Bonds4

About N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine

N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 80833797) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine
PubChem CID80833797
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC NameN-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(N2CCCC(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-3-14-12-11(18(19)20)13(16-9-15-12)17-7-4-5-10(2)6-8-17/h9-10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyCURGQSHNIPVGSF-UHFFFAOYSA-N
XLogP2.44
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-ethyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23487085
6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80816853
N-ethyl-5-nitro-6-(4-propan-2-ylpiperidin-1-yl)pyrimidin-4-amine
CID 103504662
N-ethyl-6-(3-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 80792384
N-tert-butyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23478680
6-(4-methylpiperidin-1-yl)-5-nitro-N-propan-2-ylpyrimidin-4-amine
CID 23487487
1-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489699
1,1-dimethyl-2-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]hydrazine
CID 23492262
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491955
N-ethyl-5-nitro-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidin-4-amine
CID 80856674
6-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine
CID 23492249

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine (CID 80833797) is N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine is CCNc1ncnc(N2CCCC(C)CC2)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is CURGQSHNIPVGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-3-14-12-11(18(19)20)13(16-9-15-12)17-7-4-5-10(2)6-8-17/h9-10H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine?
N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 279.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80833797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).