6-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione

C22H40N2O3 — CID 44668235

IUPAC6-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione
SMILESCCCCCCCCCCCCCCCCCCc1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C22H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)23-22(27)24-21(19)26/h2-18H2,1H3,(H3,23,24,25,26,27)
InChIKeyVJMPXCRDJDEXBS-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.57
Rot. Bonds17

About 6-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione

6-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione (PubChem CID 44668235) has the molecular formula C22H40N2O3 and a molecular weight of 380.57 g/mol. Its IUPAC name is 6-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione
PubChem CID44668235
Molecular FormulaC22H40N2O3
Molecular Weight380.57 g/mol
Exact Mass380.30
IUPAC Name6-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione
SMILESCCCCCCCCCCCCCCCCCCc1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C22H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)23-22(27)24-21(19)26/h2-18H2,1H3,(H3,23,24,25,26,27)
InChIKeyVJMPXCRDJDEXBS-UHFFFAOYSA-N
XLogP5.57
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione (CID 44668235) is 6-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione is CCCCCCCCCCCCCCCCCCc1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione?
The InChIKey is VJMPXCRDJDEXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)23-22(27)24-21(19)26/h2-18H2,1H3,(H3,23,24,25,26,27).
What are the key properties of 6-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione?
6-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione has a molecular weight of 380.57 g/mol, XLogP of 5.57, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-octadecyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 44668235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).