2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one

C12H17FN2O3 — CID 136963833

IUPAC2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(C)c(F)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C12H17FN2O3/c1-3-18-12(4-6-17-7-5-12)11-14-8(2)9(13)10(16)15-11/h3-7H2,1-2H3,(H,14,15,16)
InChIKeyYSCPNFXXUQUHHC-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.26
Rot. Bonds3

About 2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one

2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one (PubChem CID 136963833) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
PubChem CID136963833
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(C)c(F)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C12H17FN2O3/c1-3-18-12(4-6-17-7-5-12)11-14-8(2)9(13)10(16)15-11/h3-7H2,1-2H3,(H,14,15,16)
InChIKeyYSCPNFXXUQUHHC-UHFFFAOYSA-N
XLogP1.26
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one (CID 136963833) is 2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one is CCOC1(c2nc(C)c(F)c(=O)[nH]2)CCOCC1.
What is the InChIKey of 2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The InChIKey is YSCPNFXXUQUHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-3-18-12(4-6-17-7-5-12)11-14-8(2)9(13)10(16)15-11/h3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one?
2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one has a molecular weight of 256.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyoxan-4-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136963833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).