4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide

C11H16N6O3 — CID 80849403

IUPAC4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide
SMILESNc1ncnc(NCCCC(=O)NC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N6O3/c12-10-9(17(19)20)11(15-6-14-10)13-5-1-2-8(18)16-7-3-4-7/h6-7H,1-5H2,(H,16,18)(H3,12,13,14,15)
InChIKeyVTGPBIPTQPJSOS-UHFFFAOYSA-N
MW280.29 g/mol
LogP0.44
Rot. Bonds7

About 4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide

4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide (PubChem CID 80849403) has the molecular formula C11H16N6O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is 4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide.

Molecular Properties

Compound Name4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide
PubChem CID80849403
Molecular FormulaC11H16N6O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Name4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide
SMILESNc1ncnc(NCCCC(=O)NC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N6O3/c12-10-9(17(19)20)11(15-6-14-10)13-5-1-2-8(18)16-7-3-4-7/h6-7H,1-5H2,(H,16,18)(H3,12,13,14,15)
InChIKeyVTGPBIPTQPJSOS-UHFFFAOYSA-N
XLogP0.44
TPSA136.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide
CID 79401733
N-cyclopropyl-2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetamide
CID 80775447
4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
CID 83117408
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol
CID 80829831
N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 106332353
N-cyclopropyl-4-[(5-iodopyrimidin-4-yl)amino]butanamide
CID 79401058
N-cyclopropyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanamide
CID 112730894
4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide
CID 80791731
N-cyclopropyl-4-[(3-nitro-4-pyridinyl)amino]butanamide
CID 78920193
5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine
CID 114131309

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide?
The IUPAC name of 4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide (CID 80849403) is 4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide.
What is the SMILES notation for 4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide?
The canonical SMILES for 4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide is Nc1ncnc(NCCCC(=O)NC2CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide?
The InChIKey is VTGPBIPTQPJSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O3/c12-10-9(17(19)20)11(15-6-14-10)13-5-1-2-8(18)16-7-3-4-7/h6-7H,1-5H2,(H,16,18)(H3,12,13,14,15).
What are the key properties of 4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide?
4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide has a molecular weight of 280.29 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide is sourced from PubChem (CID 80849403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).