5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one

C10H16N4O3 — CID 113442584

IUPAC5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
SMILESCC(C)NCCCn1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C10H16N4O3/c1-8(2)11-4-3-5-13-7-9(14(16)17)6-12-10(13)15/h6-8,11H,3-5H2,1-2H3
InChIKeyUOQGSIWGCTXBOQ-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.54
Rot. Bonds6

About 5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one

5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one (PubChem CID 113442584) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one.

Molecular Properties

Compound Name5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
PubChem CID113442584
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
SMILESCC(C)NCCCn1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C10H16N4O3/c1-8(2)11-4-3-5-13-7-9(14(16)17)6-12-10(13)15/h6-8,11H,3-5H2,1-2H3
InChIKeyUOQGSIWGCTXBOQ-UHFFFAOYSA-N
XLogP0.54
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697353
1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one
CID 104697363
1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one
CID 61387559
1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one
CID 104697257
1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697357
1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697360
1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one
CID 104697236
1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one
CID 104697317
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one
CID 104697409
1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one
CID 104697265
1-[(2-hydrazinyl-4-pyridinyl)methyl]-5-nitropyrimidin-2-one
CID 104697297

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one?
The IUPAC name of 5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one (CID 113442584) is 5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one.
What is the SMILES notation for 5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one?
The canonical SMILES for 5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one is CC(C)NCCCn1cc([N+](=O)[O-])cnc1=O.
What is the InChIKey of 5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one?
The InChIKey is UOQGSIWGCTXBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-8(2)11-4-3-5-13-7-9(14(16)17)6-12-10(13)15/h6-8,11H,3-5H2,1-2H3.
What are the key properties of 5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one?
5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one has a molecular weight of 240.26 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one is sourced from PubChem (CID 113442584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).