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

C22H27FN4O2 — CID 71542386

IUPAC(4S)-3-[2-[[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C3(C)CC3)cc2F)n1
InChIInChI=1S/C22H27FN4O2/c1-13(2)18-12-29-21(28)27(18)19-7-10-24-20(26-19)25-14(3)16-6-5-15(11-17(16)23)22(4)8-9-22/h5-7,10-11,13-14,18H,8-9,12H2,1-4H3,(H,24,25,26)/t14-,18+/m0/s1
InChIKeyIMYNKVGASYVFPQ-KBXCAEBGSA-N
MW398.48 g/mol
LogP4.82
Rot. Bonds6

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

(4S)-3-[2-[[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71542386) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71542386
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name(4S)-3-[2-[[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C3(C)CC3)cc2F)n1
InChIInChI=1S/C22H27FN4O2/c1-13(2)18-12-29-21(28)27(18)19-7-10-24-20(26-19)25-14(3)16-6-5-15(11-17(16)23)22(4)8-9-22/h5-7,10-11,13-14,18H,8-9,12H2,1-4H3,(H,24,25,26)/t14-,18+/m0/s1
InChIKeyIMYNKVGASYVFPQ-KBXCAEBGSA-N
XLogP4.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71542386) is (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C3(C)CC3)cc2F)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is IMYNKVGASYVFPQ-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-13(2)18-12-29-21(28)27(18)19-7-10-24-20(26-19)25-14(3)16-6-5-15(11-17(16)23)22(4)8-9-22/h5-7,10-11,13-14,18H,8-9,12H2,1-4H3,(H,24,25,26)/t14-,18+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 398.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71542386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).