4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine

C11H18N6O2 — CID 80789254

IUPAC4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCCN1CCC(CNc2ncnc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C11H18N6O2/c1-2-16-4-3-8(6-16)5-13-11-9(17(18)19)10(12)14-7-15-11/h7-8H,2-6H2,1H3,(H3,12,13,14,15)
InChIKeyZHVGCZKNSWANME-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.72
Rot. Bonds5

About 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 80789254) has the molecular formula C11H18N6O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID80789254
Molecular FormulaC11H18N6O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCCN1CCC(CNc2ncnc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C11H18N6O2/c1-2-16-4-3-8(6-16)5-13-11-9(17(18)19)10(12)14-7-15-11/h7-8H,2-6H2,1H3,(H3,12,13,14,15)
InChIKeyZHVGCZKNSWANME-UHFFFAOYSA-N
XLogP0.72
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.72
H-Bond Donors ≤ 52
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

4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 78955385
4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 106029026
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-nitropyridin-3-amine
CID 113224848
N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methyl-3-nitropyridin-2-amine
CID 81139026
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80899247
N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 115507744
4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80821259
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80898853
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol
CID 80829831
4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 2959291
4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine (CID 80789254) is 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine is CCN1CCC(CNc2ncnc(N)c2[N+](=O)[O-])C1.
What is the InChIKey of 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is ZHVGCZKNSWANME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2/c1-2-16-4-3-8(6-16)5-13-11-9(17(18)19)10(12)14-7-15-11/h7-8H,2-6H2,1H3,(H3,12,13,14,15).
What are the key properties of 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 266.30 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80789254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).