4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile

C15H17FN6O2 — CID 123930238

IUPAC4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile
SMILESN#CC1(COc2nccc(C3=NC(N)=NCC3F)n2)CCOCC1
InChIInChI=1S/C15H17FN6O2/c16-10-7-20-13(18)22-12(10)11-1-4-19-14(21-11)24-9-15(8-17)2-5-23-6-3-15/h1,4,10H,2-3,5-7,9H2,(H2,18,20)
InChIKeyDXUQKOBMTNUQBS-UHFFFAOYSA-N
MW332.34 g/mol
LogP0.63
Rot. Bonds4

About 4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile

4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile (PubChem CID 123930238) has the molecular formula C15H17FN6O2 and a molecular weight of 332.34 g/mol. Its IUPAC name is 4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile
PubChem CID123930238
Molecular FormulaC15H17FN6O2
Molecular Weight332.34 g/mol
Exact Mass332.14
IUPAC Name4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile
SMILESN#CC1(COc2nccc(C3=NC(N)=NCC3F)n2)CCOCC1
InChIInChI=1S/C15H17FN6O2/c16-10-7-20-13(18)22-12(10)11-1-4-19-14(21-11)24-9-15(8-17)2-5-23-6-3-15/h1,4,10H,2-3,5-7,9H2,(H2,18,20)
InChIKeyDXUQKOBMTNUQBS-UHFFFAOYSA-N
XLogP0.63
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile (CID 123930238) is 4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile is N#CC1(COc2nccc(C3=NC(N)=NCC3F)n2)CCOCC1.
What is the InChIKey of 4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile?
The InChIKey is DXUQKOBMTNUQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6O2/c16-10-7-20-13(18)22-12(10)11-1-4-19-14(21-11)24-9-15(8-17)2-5-23-6-3-15/h1,4,10H,2-3,5-7,9H2,(H2,18,20).
What are the key properties of 4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile?
4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile has a molecular weight of 332.34 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-amino-5-fluoro-4,5-dihydropyrimidin-6-yl)pyrimidin-2-yl]oxymethyl]oxane-4-carbonitrile is sourced from PubChem (CID 123930238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).