3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C19H16ClFN6O3 — CID 130284695

IUPAC3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2CCOC2=O)n1)c1ncc(Oc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C19H16ClFN6O3/c1-11(25-18-22-5-4-16(26-18)27-6-7-29-19(27)28)17-23-9-13(10-24-17)30-12-2-3-15(21)14(20)8-12/h2-5,8-11H,6-7H2,1H3,(H,22,25,26)/t11-/m0/s1
InChIKeyFGTYMBBJFSAVJV-NSHDSACASA-N
MW430.83 g/mol
LogP3.98
Rot. Bonds6

About 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 130284695) has the molecular formula C19H16ClFN6O3 and a molecular weight of 430.83 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID130284695
Molecular FormulaC19H16ClFN6O3
Molecular Weight430.83 g/mol
Exact Mass430.10
IUPAC Name3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2CCOC2=O)n1)c1ncc(Oc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C19H16ClFN6O3/c1-11(25-18-22-5-4-16(26-18)27-6-7-29-19(27)28)17-23-9-13(10-24-17)30-12-2-3-15(21)14(20)8-12/h2-5,8-11H,6-7H2,1H3,(H,22,25,26)/t11-/m0/s1
InChIKeyFGTYMBBJFSAVJV-NSHDSACASA-N
XLogP3.98
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.83
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542283
(4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 155533681
3-[2-[1-[5-(4-Fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489971
(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542284
(4S)-3-[2-[1-[2-(4-fluorophenoxy)pyrimidin-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490103
(4S)-3-[2-[1-[5-[(2,4-difluorophenyl)methoxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347606
(4S)-3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347610
(4S)-3-[2-[1-[5-[(3-fluorophenyl)methoxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347612
(4S)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347638
(4S)-3-[2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347639
(4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347647
(4R)-3-[2-[1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90451871

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 130284695) is 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2CCOC2=O)n1)c1ncc(Oc2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is FGTYMBBJFSAVJV-NSHDSACASA-N. The full InChI is InChI=1S/C19H16ClFN6O3/c1-11(25-18-22-5-4-16(26-18)27-6-7-29-19(27)28)17-23-9-13(10-24-17)30-12-2-3-15(21)14(20)8-12/h2-5,8-11H,6-7H2,1H3,(H,22,25,26)/t11-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 430.83 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[5-(3-chloro-4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 130284695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).