5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione

C13H23N3O2 — CID 28675577

IUPAC5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCCCCCNCc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C13H23N3O2/c1-4-5-6-7-8-14-9-11-10-15(2)13(18)16(3)12(11)17/h10,14H,4-9H2,1-3H3
InChIKeyXBXPQNBXHJUBSR-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.75
Rot. Bonds7

About 5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione

5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 28675577) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID28675577
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCCCCCNCc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C13H23N3O2/c1-4-5-6-7-8-14-9-11-10-15(2)13(18)16(3)12(11)17/h10,14H,4-9H2,1-3H3
InChIKeyXBXPQNBXHJUBSR-UHFFFAOYSA-N
XLogP0.75
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 28675577) is 5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione is CCCCCCNCc1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of 5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is XBXPQNBXHJUBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-5-6-7-8-14-9-11-10-15(2)13(18)16(3)12(11)17/h10,14H,4-9H2,1-3H3.
What are the key properties of 5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 253.35 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(hexylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 28675577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).