3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione

C24H45N3O3 — CID 500518

IUPAC3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione
SMILESCCCCCCCCNCC(O)CCCCCCCCCn1c(=O)ccn(C)c1=O
InChIInChI=1S/C24H45N3O3/c1-3-4-5-6-11-14-18-25-21-22(28)16-13-10-8-7-9-12-15-19-27-23(29)17-20-26(2)24(27)30/h17,20,22,25,28H,3-16,18-19,21H2,1-2H3
InChIKeyHBLFOQYXXSDOKV-UHFFFAOYSA-N
MW423.64 g/mol
LogP3.98
Rot. Bonds19

About 3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione

3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione (PubChem CID 500518) has the molecular formula C24H45N3O3 and a molecular weight of 423.64 g/mol. Its IUPAC name is 3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione
PubChem CID500518
Molecular FormulaC24H45N3O3
Molecular Weight423.64 g/mol
Exact Mass423.35
IUPAC Name3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione
SMILESCCCCCCCCNCC(O)CCCCCCCCCn1c(=O)ccn(C)c1=O
InChIInChI=1S/C24H45N3O3/c1-3-4-5-6-11-14-18-25-21-22(28)16-13-10-8-7-9-12-15-19-27-23(29)17-20-26(2)24(27)30/h17,20,22,25,28H,3-16,18-19,21H2,1-2H3
InChIKeyHBLFOQYXXSDOKV-UHFFFAOYSA-N
XLogP3.98
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.64
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione (CID 500518) is 3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione is CCCCCCCCNCC(O)CCCCCCCCCn1c(=O)ccn(C)c1=O.
What is the InChIKey of 3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is HBLFOQYXXSDOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O3/c1-3-4-5-6-11-14-18-25-21-22(28)16-13-10-8-7-9-12-15-19-27-23(29)17-20-26(2)24(27)30/h17,20,22,25,28H,3-16,18-19,21H2,1-2H3.
What are the key properties of 3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione?
3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 423.64 g/mol, XLogP of 3.98, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-hydroxy-11-(octylamino)undecyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 500518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).