3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C20H18Cl2FN5O4 — CID 90415890

IUPAC3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OCC2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C20H18Cl2FN5O4/c1-9(17-6-15(27-32-17)11-3-4-12(21)13(22)5-11)25-19-24-7-14(23)18(26-19)28-16(10(2)29)8-31-20(28)30/h3-7,9-10,16,29H,8H2,1-2H3,(H,24,25,26)/t9-,10+,16?/m0/s1
InChIKeyGBGXXLPKYDLGDN-NZGZCVLKSA-N
MW482.30 g/mol
LogP4.46
Rot. Bonds6

About 3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90415890) has the molecular formula C20H18Cl2FN5O4 and a molecular weight of 482.30 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90415890
Molecular FormulaC20H18Cl2FN5O4
Molecular Weight482.30 g/mol
Exact Mass481.07
IUPAC Name3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OCC2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C20H18Cl2FN5O4/c1-9(17-6-15(27-32-17)11-3-4-12(21)13(22)5-11)25-19-24-7-14(23)18(26-19)28-16(10(2)29)8-31-20(28)30/h3-7,9-10,16,29H,8H2,1-2H3,(H,24,25,26)/t9-,10+,16?/m0/s1
InChIKeyGBGXXLPKYDLGDN-NZGZCVLKSA-N
XLogP4.46
TPSA113.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.30
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4R)-3-[2-[[(1R)-1-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90416752
3-[2-[[(1R)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90416342
3-[2-[[(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90414278
(4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90454335
(4R)-3-[2-[[(1S)-1-(3,5-dichloro-2-pyridinyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxypropyl]-1,3-oxazolidin-2-one
CID 134274480
(4R)-3-[2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxypropyl]-1,3-oxazolidin-2-one
CID 134274481
(4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90414618
(4R)-3-[5-fluoro-2-[[(1S)-1-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 86268801
3-[2-[[(1S)-1-[5-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90413840
(4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542188
3-[5-fluoro-2-[[(1S)-1-[1-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90415197
3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 129287763

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90415890) is 3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1ncc(F)c(N2C(=O)OCC2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is GBGXXLPKYDLGDN-NZGZCVLKSA-N. The full InChI is InChI=1S/C20H18Cl2FN5O4/c1-9(17-6-15(27-32-17)11-3-4-12(21)13(22)5-11)25-19-24-7-14(23)18(26-19)28-16(10(2)29)8-31-20(28)30/h3-7,9-10,16,29H,8H2,1-2H3,(H,24,25,26)/t9-,10+,16?/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 482.30 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90415890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).