N-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine

C13H22N6O2 — CID 80816935

IUPACN-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(N2CCN(C)C(CC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N6O2/c1-4-10-8-18(7-6-17(10)3)13-11(19(20)21)12(14-5-2)15-9-16-13/h9-10H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyKSSXRXBBSDROQF-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.35
Rot. Bonds5

About N-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine

N-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 80816935) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is N-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID80816935
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC NameN-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(N2CCN(C)C(CC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N6O2/c1-4-10-8-18(7-6-17(10)3)13-11(19(20)21)12(14-5-2)15-9-16-13/h9-10H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyKSSXRXBBSDROQF-UHFFFAOYSA-N
XLogP1.35
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.35
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

N-ethyl-6-(3-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 80792384
N-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-propan-2-ylpyrimidin-4-amine
CID 80816600
N-ethyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23487085
4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one
CID 80845205
N-ethyl-5-nitro-6-(4-propan-2-ylpiperidin-1-yl)pyrimidin-4-amine
CID 103504662
N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine
CID 80833797
6-(2-methylmorpholin-4-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80763913
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
[4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-6-methylmorpholin-2-yl]methanol
CID 102939074
6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80793978
2-[1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidin-2-yl]ethanol
CID 80751695
N-ethyl-5-nitro-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidin-4-amine
CID 80856674

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine (CID 80816935) is N-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine is CCNc1ncnc(N2CCN(C)C(CC)C2)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is KSSXRXBBSDROQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-4-10-8-18(7-6-17(10)3)13-11(19(20)21)12(14-5-2)15-9-16-13/h9-10H,4-8H2,1-3H3,(H,14,15,16).
What are the key properties of N-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
N-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 294.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80816935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).