4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one

C14H19F2N3O2 — CID 170213330

IUPAC4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESCC[C@@]1(C2CC2)O[C@@H](n2cc(F)c(N)nc2=O)[C@@H](F)[C@@H]1C
InChIInChI=1S/C14H19F2N3O2/c1-3-14(8-4-5-8)7(2)10(16)12(21-14)19-6-9(15)11(17)18-13(19)20/h6-8,10,12H,3-5H2,1-2H3,(H2,17,18,20)/t7-,10-,12+,14+/m0/s1
InChIKeyVKKFBXRDENNNHP-SKVKQCJPSA-N
MW299.32 g/mol
LogP2.03
Rot. Bonds3

About 4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one

4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one (PubChem CID 170213330) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
PubChem CID170213330
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESCC[C@@]1(C2CC2)O[C@@H](n2cc(F)c(N)nc2=O)[C@@H](F)[C@@H]1C
InChIInChI=1S/C14H19F2N3O2/c1-3-14(8-4-5-8)7(2)10(16)12(21-14)19-6-9(15)11(17)18-13(19)20/h6-8,10,12H,3-5H2,1-2H3,(H2,17,18,20)/t7-,10-,12+,14+/m0/s1
InChIKeyVKKFBXRDENNNHP-SKVKQCJPSA-N
XLogP2.03
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one (CID 170213330) is 4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one is CC[C@@]1(C2CC2)O[C@@H](n2cc(F)c(N)nc2=O)[C@@H](F)[C@@H]1C.
What is the InChIKey of 4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one?
The InChIKey is VKKFBXRDENNNHP-SKVKQCJPSA-N. The full InChI is InChI=1S/C14H19F2N3O2/c1-3-14(8-4-5-8)7(2)10(16)12(21-14)19-6-9(15)11(17)18-13(19)20/h6-8,10,12H,3-5H2,1-2H3,(H2,17,18,20)/t7-,10-,12+,14+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one?
4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one has a molecular weight of 299.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 170213330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).