6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride

C12H21ClN4O3 — CID 126477237

IUPAC6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
SMILESCCCCNCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.Cl
InChIInChI=1S/C12H20N4O3.ClH/c1-4-5-6-14-7-8(17)9-10(13)15(2)12(19)16(3)11(9)18;/h14H,4-7,13H2,1-3H3;1H
InChIKeyAXLBDBJBELDQAR-UHFFFAOYSA-N
MW304.78 g/mol
LogP-0.34
Rot. Bonds6

About 6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride

6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride (PubChem CID 126477237) has the molecular formula C12H21ClN4O3 and a molecular weight of 304.78 g/mol. Its IUPAC name is 6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
PubChem CID126477237
Molecular FormulaC12H21ClN4O3
Molecular Weight304.78 g/mol
Exact Mass304.13
IUPAC Name6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
SMILESCCCCNCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.Cl
InChIInChI=1S/C12H20N4O3.ClH/c1-4-5-6-14-7-8(17)9-10(13)15(2)12(19)16(3)11(9)18;/h14H,4-7,13H2,1-3H3;1H
InChIKeyAXLBDBJBELDQAR-UHFFFAOYSA-N
XLogP-0.34
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride (CID 126477237) is 6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride is CCCCNCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.Cl.
What is the InChIKey of 6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride?
The InChIKey is AXLBDBJBELDQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3.ClH/c1-4-5-6-14-7-8(17)9-10(13)15(2)12(19)16(3)11(9)18;/h14H,4-7,13H2,1-3H3;1H.
What are the key properties of 6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride?
6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride has a molecular weight of 304.78 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-(butylamino)acetyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 126477237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).