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

C18H21FN4O3 — CID 118900521

IUPAC3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OCC2(C)C)n1)c1ccc(CO)c(F)c1
InChIInChI=1S/C18H21FN4O3/c1-11(12-4-5-13(9-24)14(19)8-12)21-16-20-7-6-15(22-16)23-17(25)26-10-18(23,2)3/h4-8,11,24H,9-10H2,1-3H3,(H,20,21,22)/t11-/m0/s1
InChIKeyYKZGYEXVKOUTHK-NSHDSACASA-N
MW360.39 g/mol
LogP3.02
Rot. Bonds5

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

3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one (PubChem CID 118900521) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
PubChem CID118900521
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OCC2(C)C)n1)c1ccc(CO)c(F)c1
InChIInChI=1S/C18H21FN4O3/c1-11(12-4-5-13(9-24)14(19)8-12)21-16-20-7-6-15(22-16)23-17(25)26-10-18(23,2)3/h4-8,11,24H,9-10H2,1-3H3,(H,20,21,22)/t11-/m0/s1
InChIKeyYKZGYEXVKOUTHK-NSHDSACASA-N
XLogP3.02
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 90349524
(4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one
CID 118900549
3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 89489884
4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507696
tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate
CID 118894460
1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540022
3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 129287708
4-[[4-[1-[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-fluoroethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 139507617
3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 89489887
3-(2-chloropyrimidin-4-yl)-4,4-dimethyl-1,3-oxazolidin-2-one
CID 89489710
(4S)-3-[2-[[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 86730160
3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479054

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one (CID 118900521) is 3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OCC2(C)C)n1)c1ccc(CO)c(F)c1.
What is the InChIKey of 3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is YKZGYEXVKOUTHK-NSHDSACASA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-11(12-4-5-13(9-24)14(19)8-12)21-16-20-7-6-15(22-16)23-17(25)26-10-18(23,2)3/h4-8,11,24H,9-10H2,1-3H3,(H,20,21,22)/t11-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 360.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 118900521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).