4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one

C22H40N2O3 — CID 91717655

IUPAC4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCCCCCc1nc(O)c(O)c(=O)[nH]1
InChIInChI=1S/C22H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(26)20(25)22(27)24-19/h25H,2-18H2,1H3,(H2,23,24,26,27)
InChIKeyGMUXUHFQSZENTO-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.99
Rot. Bonds17

About 4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one

4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one (PubChem CID 91717655) has the molecular formula C22H40N2O3 and a molecular weight of 380.57 g/mol. Its IUPAC name is 4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one
PubChem CID91717655
Molecular FormulaC22H40N2O3
Molecular Weight380.57 g/mol
Exact Mass380.30
IUPAC Name4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCCCCCc1nc(O)c(O)c(=O)[nH]1
InChIInChI=1S/C22H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(26)20(25)22(27)24-19/h25H,2-18H2,1H3,(H2,23,24,26,27)
InChIKeyGMUXUHFQSZENTO-UHFFFAOYSA-N
XLogP5.99
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-4-hydroxy-1H-pyrimidin-6-one
CID 127044143
4-hydroxy-2-octyl-1H-pyrimidin-6-one
CID 127044149
4-hydroxy-2-nonyl-1H-pyrimidin-6-one
CID 127044607
2-dodecyl-5,6-dihydroxypyrimidin-4(3H)-one
CID 91717801
2-hexyl-5,6-dihydroxypyrimidin-4(3H)-one
CID 91717802
4,5-dihydroxy-2-propyl-1H-pyrimidin-6-one
CID 153787762
5-Chloro-2-heptadecyl-6-hydroxypyrimidin-4(3h)-one
CID 249452

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one?
The IUPAC name of 4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one (CID 91717655) is 4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one is CCCCCCCCCCCCCCCCCCc1nc(O)c(O)c(=O)[nH]1.
What is the InChIKey of 4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one?
The InChIKey is GMUXUHFQSZENTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(26)20(25)22(27)24-19/h25H,2-18H2,1H3,(H2,23,24,26,27).
What are the key properties of 4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one?
4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one has a molecular weight of 380.57 g/mol, XLogP of 5.99, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-octadecyl-1H-pyrimidin-6-one is sourced from PubChem (CID 91717655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).