5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde

C14H19FN4OS — CID 87831394

IUPAC5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde
SMILESOCC1CCC2CN(c3ncc(F)c(C=S)n3)CCN2C1
InChIInChI=1S/C14H19FN4OS/c15-12-5-16-14(17-13(12)9-21)19-4-3-18-6-10(8-20)1-2-11(18)7-19/h5,9-11,20H,1-4,6-8H2
InChIKeyMXWDINOMRVSNEJ-UHFFFAOYSA-N
MW310.40 g/mol
LogP0.86
Rot. Bonds3

About 5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde

5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde (PubChem CID 87831394) has the molecular formula C14H19FN4OS and a molecular weight of 310.40 g/mol. Its IUPAC name is 5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde.

Molecular Properties

Compound Name5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde
PubChem CID87831394
Molecular FormulaC14H19FN4OS
Molecular Weight310.40 g/mol
Exact Mass310.13
IUPAC Name5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde
SMILESOCC1CCC2CN(c3ncc(F)c(C=S)n3)CCN2C1
InChIInChI=1S/C14H19FN4OS/c15-12-5-16-14(17-13(12)9-21)19-4-3-18-6-10(8-20)1-2-11(18)7-19/h5,9-11,20H,1-4,6-8H2
InChIKeyMXWDINOMRVSNEJ-UHFFFAOYSA-N
XLogP0.86
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde?
The IUPAC name of 5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde (CID 87831394) is 5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde.
What is the SMILES notation for 5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde?
The canonical SMILES for 5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde is OCC1CCC2CN(c3ncc(F)c(C=S)n3)CCN2C1.
What is the InChIKey of 5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde?
The InChIKey is MXWDINOMRVSNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4OS/c15-12-5-16-14(17-13(12)9-21)19-4-3-18-6-10(8-20)1-2-11(18)7-19/h5,9-11,20H,1-4,6-8H2.
What are the key properties of 5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde?
5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde has a molecular weight of 310.40 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbothialdehyde is sourced from PubChem (CID 87831394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).