5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine

C18H27FN4O3 — CID 91769836

IUPAC5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C18H27FN4O3/c1-13(2)3-8-26-16-4-7-25-12-15(16)21-18-20-11-14(19)17(22-18)23-5-9-24-10-6-23/h3,11,15-16H,4-10,12H2,1-2H3,(H,20,21,22)/t15-,16+/m1/s1
InChIKeyRAGCSJYNGMYUTK-CVEARBPZSA-N
MW366.44 g/mol
LogP2.00
Rot. Bonds6

About 5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine

5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 91769836) has the molecular formula C18H27FN4O3 and a molecular weight of 366.44 g/mol. Its IUPAC name is 5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID91769836
Molecular FormulaC18H27FN4O3
Molecular Weight366.44 g/mol
Exact Mass366.21
IUPAC Name5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C18H27FN4O3/c1-13(2)3-8-26-16-4-7-25-12-15(16)21-18-20-11-14(19)17(22-18)23-5-9-24-10-6-23/h3,11,15-16H,4-10,12H2,1-2H3,(H,20,21,22)/t15-,16+/m1/s1
InChIKeyRAGCSJYNGMYUTK-CVEARBPZSA-N
XLogP2.00
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine (CID 91769836) is 5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine is CC(C)=CCO[C@H]1CCOC[C@H]1Nc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is RAGCSJYNGMYUTK-CVEARBPZSA-N. The full InChI is InChI=1S/C18H27FN4O3/c1-13(2)3-8-26-16-4-7-25-12-15(16)21-18-20-11-14(19)17(22-18)23-5-9-24-10-6-23/h3,11,15-16H,4-10,12H2,1-2H3,(H,20,21,22)/t15-,16+/m1/s1.
What are the key properties of 5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine?
5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 366.44 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 91769836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).