(4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one

C21H20ClFN6O2 — CID 118716664

IUPAC(4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2C2CC2)n1)c1cn(-c2ccc(F)cc2)cn1
InChIInChI=1S/C21H20ClFN6O2/c1-12(16-9-28(11-24-16)15-6-4-14(23)5-7-15)25-20-26-18(22)8-19(27-20)29-17(13-2-3-13)10-31-21(29)30/h4-9,11-13,17H,2-3,10H2,1H3,(H,25,26,27)/t12-,17+/m0/s1
InChIKeyNVEOHQXXRXOYNO-YVEFUNNKSA-N
MW442.88 g/mol
LogP4.36
Rot. Bonds6

About (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one

(4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one (PubChem CID 118716664) has the molecular formula C21H20ClFN6O2 and a molecular weight of 442.88 g/mol. Its IUPAC name is (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
PubChem CID118716664
Molecular FormulaC21H20ClFN6O2
Molecular Weight442.88 g/mol
Exact Mass442.13
IUPAC Name(4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2C2CC2)n1)c1cn(-c2ccc(F)cc2)cn1
InChIInChI=1S/C21H20ClFN6O2/c1-12(16-9-28(11-24-16)15-6-4-14(23)5-7-15)25-20-26-18(22)8-19(27-20)29-17(13-2-3-13)10-31-21(29)30/h4-9,11-13,17H,2-3,10H2,1H3,(H,25,26,27)/t12-,17+/m0/s1
InChIKeyNVEOHQXXRXOYNO-YVEFUNNKSA-N
XLogP4.36
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one (CID 118716664) is (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one is C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2C2CC2)n1)c1cn(-c2ccc(F)cc2)cn1.
What is the InChIKey of (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
The InChIKey is NVEOHQXXRXOYNO-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H20ClFN6O2/c1-12(16-9-28(11-24-16)15-6-4-14(23)5-7-15)25-20-26-18(22)8-19(27-20)29-17(13-2-3-13)10-31-21(29)30/h4-9,11-13,17H,2-3,10H2,1H3,(H,25,26,27)/t12-,17+/m0/s1.
What are the key properties of (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
(4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one has a molecular weight of 442.88 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[6-chloro-2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 118716664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).