(4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C21H27FN4O3 — CID 90349519

IUPAC(4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)Oc1ccc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3C(C)C)n2)cc1
InChIInChI=1S/C21H27FN4O3/c1-12(2)18-11-28-21(27)26(18)19-17(22)10-23-20(25-19)24-14(5)15-6-8-16(9-7-15)29-13(3)4/h6-10,12-14,18H,11H2,1-5H3,(H,23,24,25)/t14-,18+/m0/s1
InChIKeyUKCYJSXFXMNEES-KBXCAEBGSA-N
MW402.47 g/mol
LogP4.56
Rot. Bonds7

About (4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 90349519) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is (4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID90349519
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name(4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)Oc1ccc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3C(C)C)n2)cc1
InChIInChI=1S/C21H27FN4O3/c1-12(2)18-11-28-21(27)26(18)19-17(22)10-23-20(25-19)24-14(5)15-6-8-16(9-7-15)29-13(3)4/h6-10,12-14,18H,11H2,1-5H3,(H,23,24,25)/t14-,18+/m0/s1
InChIKeyUKCYJSXFXMNEES-KBXCAEBGSA-N
XLogP4.56
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 90349519) is (4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)Oc1ccc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3C(C)C)n2)cc1.
What is the InChIKey of (4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is UKCYJSXFXMNEES-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-12(2)18-11-28-21(27)26(18)19-17(22)10-23-20(25-19)24-14(5)15-6-8-16(9-7-15)29-13(3)4/h6-10,12-14,18H,11H2,1-5H3,(H,23,24,25)/t14-,18+/m0/s1.
What are the key properties of (4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 402.47 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90349519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).