5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one

C20H35FN2O2 — CID 13061618

IUPAC5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCCCOc1ncc(F)c(=O)[nH]1
InChIInChI=1S/C20H35FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-20-22-17-18(21)19(24)23-20/h17H,2-16H2,1H3,(H,22,23,24)
InChIKeyHWSXVIILMQHXMU-UHFFFAOYSA-N
MW354.51 g/mol
LogP5.77
Rot. Bonds16

About 5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one

5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one (PubChem CID 13061618) has the molecular formula C20H35FN2O2 and a molecular weight of 354.51 g/mol. Its IUPAC name is 5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one
PubChem CID13061618
Molecular FormulaC20H35FN2O2
Molecular Weight354.51 g/mol
Exact Mass354.27
IUPAC Name5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCCCOc1ncc(F)c(=O)[nH]1
InChIInChI=1S/C20H35FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-20-22-17-18(21)19(24)23-20/h17H,2-16H2,1H3,(H,22,23,24)
InChIKeyHWSXVIILMQHXMU-UHFFFAOYSA-N
XLogP5.77
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.51
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-decoxy-5-fluoro-1H-pyrimidin-6-one
CID 12783680
5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 5083711
2-butoxy-1H-imidazol-5-amine
CID 155046336
8-pentoxy-3,7-dihydropurine-2,6-dione
CID 175770858
5-heptoxy-1H-1,2,4-triazole
CID 67915767
sodium 2-(5-dodecyl-1H-imidazol-2-yl)ethyl sulfate
CID 23670271
5-chloro-4-pentoxy-1H-pyridazin-6-one
CID 58896774
4-tridecoxy-1H-pyrazole
CID 21398091
6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
CID 101373436
6-decoxy-1H-1,3,5-triazine-2,4-dithione
CID 147145649
3-dodecoxy-1H-pyridin-2-one
CID 123606468
2-butoxy-3H-quinazolin-4-one
CID 136999718

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one (CID 13061618) is 5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one is CCCCCCCCCCCCCCCCOc1ncc(F)c(=O)[nH]1.
What is the InChIKey of 5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one?
The InChIKey is HWSXVIILMQHXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-20-22-17-18(21)19(24)23-20/h17H,2-16H2,1H3,(H,22,23,24).
What are the key properties of 5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one?
5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one has a molecular weight of 354.51 g/mol, XLogP of 5.77, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 13061618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).