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

C16H28N2O3 — CID 91717801

IUPAC2-dodecyl-4,5-dihydroxy-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCc1nc(O)c(O)c(=O)[nH]1
InChIInChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-15(20)14(19)16(21)18-13/h19H,2-12H2,1H3,(H2,17,18,20,21)
InChIKeyWBDAVQVFCURLIH-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.64
Rot. Bonds11

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

2-dodecyl-4,5-dihydroxy-1H-pyrimidin-6-one (PubChem CID 91717801) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-dodecyl-4,5-dihydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-dodecyl-4,5-dihydroxy-1H-pyrimidin-6-one
PubChem CID91717801
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2-dodecyl-4,5-dihydroxy-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCc1nc(O)c(O)c(=O)[nH]1
InChIInChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-15(20)14(19)16(21)18-13/h19H,2-12H2,1H3,(H2,17,18,20,21)
InChIKeyWBDAVQVFCURLIH-UHFFFAOYSA-N
XLogP3.64
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-4,5-dihydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-dodecyl-4,5-dihydroxy-1H-pyrimidin-6-one (CID 91717801) is 2-dodecyl-4,5-dihydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-dodecyl-4,5-dihydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-dodecyl-4,5-dihydroxy-1H-pyrimidin-6-one is CCCCCCCCCCCCc1nc(O)c(O)c(=O)[nH]1.
What is the InChIKey of 2-dodecyl-4,5-dihydroxy-1H-pyrimidin-6-one?
The InChIKey is WBDAVQVFCURLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-15(20)14(19)16(21)18-13/h19H,2-12H2,1H3,(H2,17,18,20,21).
What are the key properties of 2-dodecyl-4,5-dihydroxy-1H-pyrimidin-6-one?
2-dodecyl-4,5-dihydroxy-1H-pyrimidin-6-one has a molecular weight of 296.41 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-4,5-dihydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 91717801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).