6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine

C12H18N6O3 — CID 80812097

IUPAC6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine
SMILESNc1ncnc(N2CCC(N3CCOCC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N6O3/c13-11-10(18(19)20)12(15-8-14-11)17-2-1-9(7-17)16-3-5-21-6-4-16/h8-9H,1-7H2,(H2,13,14,15)
InChIKeyPHPGGAZTHRZNKL-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.12
Rot. Bonds3

About 6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine

6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 80812097) has the molecular formula C12H18N6O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID80812097
Molecular FormulaC12H18N6O3
Molecular Weight294.31 g/mol
Exact Mass294.14
IUPAC Name6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine
SMILESNc1ncnc(N2CCC(N3CCOCC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N6O3/c13-11-10(18(19)20)12(15-8-14-11)17-2-1-9(7-17)16-3-5-21-6-4-16/h8-9H,1-7H2,(H2,13,14,15)
InChIKeyPHPGGAZTHRZNKL-UHFFFAOYSA-N
XLogP-0.12
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
4-(6-amino-5-nitropyrimidin-4-yl)morpholine-2-carbonitrile
CID 80850134
4-[1-(3-fluoro-2-nitrophenyl)pyrrolidin-3-yl]morpholine
CID 63171297
4-[1-[6-(3-morpholin-4-ylpyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]morpholine
CID 133484407
6-(3,3-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-amine
CID 80796375
6-(3-ethoxypiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 80806123
6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7067035
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 2959623
5-amino-2-(3-morpholin-4-ylpyrrolidin-1-yl)pyridine-3-carbonitrile
CID 63168667
4-[1-(3-chloropyrazin-2-yl)pyrrolidin-3-yl]morpholine
CID 63171427
4-[1-(3,5-dimethyl-4-nitrophenyl)piperidin-4-yl]morpholine
CID 144594517
5-(3-morpholin-4-ylpyrrolidin-1-yl)pyrazin-2-amine
CID 80652914

Frequently Asked Questions

What is the IUPAC name of 6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine (CID 80812097) is 6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine is Nc1ncnc(N2CCC(N3CCOCC3)C2)c1[N+](=O)[O-].
What is the InChIKey of 6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is PHPGGAZTHRZNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O3/c13-11-10(18(19)20)12(15-8-14-11)17-2-1-9(7-17)16-3-5-21-6-4-16/h8-9H,1-7H2,(H2,13,14,15).
What are the key properties of 6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine?
6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 294.31 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-morpholin-4-ylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80812097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).