N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine

C11H14N6O2 — CID 79738662

IUPACN-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(Cc2nccn2C)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N6O2/c1-3-12-11-10(17(18)19)8(14-7-15-11)6-9-13-4-5-16(9)2/h4-5,7H,3,6H2,1-2H3,(H,12,14,15)
InChIKeyPQIOEBWVRJUPKP-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.14
Rot. Bonds5

About N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine

N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 79738662) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine
PubChem CID79738662
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC NameN-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(Cc2nccn2C)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N6O2/c1-3-12-11-10(17(18)19)8(14-7-15-11)6-9-13-4-5-16(9)2/h4-5,7H,3,6H2,1-2H3,(H,12,14,15)
InChIKeyPQIOEBWVRJUPKP-UHFFFAOYSA-N
XLogP1.14
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.14
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-5-methyl-6-[(1-methylimidazol-2-yl)methyl]pyrimidin-4-amine
CID 79738756
N-ethyl-5-nitro-6-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine
CID 79819985
4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80814642
6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 78955451
N-ethyl-3-[(1-methylimidazol-2-yl)methyl]pyrazin-2-amine
CID 79738561
6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine
CID 80809506
N-ethyl-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 23487256
6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80850004
6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80841300
6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 80772884
N-ethyl-6-[(1-ethylimidazol-2-yl)methyl]-5-propylpyrimidin-4-amine
CID 79738464
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine (CID 79738662) is N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine is CCNc1ncnc(Cc2nccn2C)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is PQIOEBWVRJUPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c1-3-12-11-10(17(18)19)8(14-7-15-11)6-9-13-4-5-16(9)2/h4-5,7H,3,6H2,1-2H3,(H,12,14,15).
What are the key properties of N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine?
N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 262.27 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 79738662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).