6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine

C12H20N6O2 — CID 80823234

IUPAC6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(N2CCCC2CN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N6O2/c1-13-11-10(18(19)20)12(15-8-14-11)17-6-4-5-9(17)7-16(2)3/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyHKZPKHNUMHFQNH-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.96
Rot. Bonds5

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

6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 80823234) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine
PubChem CID80823234
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(N2CCCC2CN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N6O2/c1-13-11-10(18(19)20)12(15-8-14-11)17-6-4-5-9(17)7-16(2)3/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyHKZPKHNUMHFQNH-UHFFFAOYSA-N
XLogP0.96
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.96
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-[1-(6-hydrazinyl-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 80919325
5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol
CID 80831961
N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23486885
5-bromo-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
CID 114072228
6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80793978
6-(3-ethylmorpholin-4-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 80789029
6-(2-ethylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine
CID 80798120
[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol
CID 112726492
2-[1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidin-2-yl]ethanol
CID 80751695
6-(2-ethylpiperidin-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23492456
N-(2-chlorophenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492457
2-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-1,1-diphenylhydrazine
CID 23492446

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine (CID 80823234) is 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine is CNc1ncnc(N2CCCC2CN(C)C)c1[N+](=O)[O-].
What is the InChIKey of 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is HKZPKHNUMHFQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-13-11-10(18(19)20)12(15-8-14-11)17-6-4-5-9(17)7-16(2)3/h8-9H,4-7H2,1-3H3,(H,13,14,15).
What are the key properties of 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine?
6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 280.33 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80823234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).