1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one

C12H20N4O3 — CID 104697363

IUPAC1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one
SMILESCC(C)CNCCCCn1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C12H20N4O3/c1-10(2)7-13-5-3-4-6-15-9-11(16(18)19)8-14-12(15)17/h8-10,13H,3-7H2,1-2H3
InChIKeyWDRAZSYBTKGLRS-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.18
Rot. Bonds8

About 1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one

1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one (PubChem CID 104697363) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one.

Molecular Properties

Compound Name1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one
PubChem CID104697363
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one
SMILESCC(C)CNCCCCn1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C12H20N4O3/c1-10(2)7-13-5-3-4-6-15-9-11(16(18)19)8-14-12(15)17/h8-10,13H,3-7H2,1-2H3
InChIKeyWDRAZSYBTKGLRS-UHFFFAOYSA-N
XLogP1.18
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.18
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'}

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Related Compounds

5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
CID 113442584
1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697353
1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697360
1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one
CID 104697257
1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697357
1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one
CID 104697236
1-[3-(2-methylpropylamino)propyl]pyrimidin-2-one
CID 62562943
1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one
CID 104697317
1-[2-(5-nitro-2-oxopyrimidin-1-yl)ethyl]triazole-4-carbohydrazide
CID 104697400
5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one
CID 66308876
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one
CID 104697409

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one?
The IUPAC name of 1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one (CID 104697363) is 1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one.
What is the SMILES notation for 1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one?
The canonical SMILES for 1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one is CC(C)CNCCCCn1cc([N+](=O)[O-])cnc1=O.
What is the InChIKey of 1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one?
The InChIKey is WDRAZSYBTKGLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-10(2)7-13-5-3-4-6-15-9-11(16(18)19)8-14-12(15)17/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one?
1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one has a molecular weight of 268.32 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one is sourced from PubChem (CID 104697363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).