2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione

C12H21N3O2 — CID 76998684

IUPAC2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione
SMILESCCCC1C(=O)N=C(C(N)C(C)(C)C)NC1=O
InChIInChI=1S/C12H21N3O2/c1-5-6-7-10(16)14-9(15-11(7)17)8(13)12(2,3)4/h7-8H,5-6,13H2,1-4H3,(H,14,15,16,17)
InChIKeyFWHJNGKCRSEGSA-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.83
Rot. Bonds3

About 2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione

2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione (PubChem CID 76998684) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione
PubChem CID76998684
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione
SMILESCCCC1C(=O)N=C(C(N)C(C)(C)C)NC1=O
InChIInChI=1S/C12H21N3O2/c1-5-6-7-10(16)14-9(15-11(7)17)8(13)12(2,3)4/h7-8H,5-6,13H2,1-4H3,(H,14,15,16,17)
InChIKeyFWHJNGKCRSEGSA-UHFFFAOYSA-N
XLogP0.83
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione (CID 76998684) is 2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione is CCCC1C(=O)N=C(C(N)C(C)(C)C)NC1=O.
What is the InChIKey of 2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione?
The InChIKey is FWHJNGKCRSEGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-6-7-10(16)14-9(15-11(7)17)8(13)12(2,3)4/h7-8H,5-6,13H2,1-4H3,(H,14,15,16,17).
What are the key properties of 2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione?
2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione has a molecular weight of 239.32 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 76998684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).