3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one

C22H19ClF2N6O2 — CID 129287645

IUPAC3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one
SMILESCc1nc([C@H](C)Nc2ncc(F)c(-n3c([C@H](C)F)coc3=O)n2)ncc1-c1cccc(Cl)c1
InChIInChI=1S/C22H19ClF2N6O2/c1-11(24)18-10-33-22(32)31(18)20-17(25)9-27-21(30-20)29-13(3)19-26-8-16(12(2)28-19)14-5-4-6-15(23)7-14/h4-11,13H,1-3H3,(H,27,29,30)/t11-,13-/m0/s1
InChIKeyQMFVPVIPKOWRCB-AAEUAGOBSA-N
MW472.88 g/mol
LogP4.98
Rot. Bonds6

About 3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one

3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one (PubChem CID 129287645) has the molecular formula C22H19ClF2N6O2 and a molecular weight of 472.88 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one
PubChem CID129287645
Molecular FormulaC22H19ClF2N6O2
Molecular Weight472.88 g/mol
Exact Mass472.12
IUPAC Name3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one
SMILESCc1nc([C@H](C)Nc2ncc(F)c(-n3c([C@H](C)F)coc3=O)n2)ncc1-c1cccc(Cl)c1
InChIInChI=1S/C22H19ClF2N6O2/c1-11(24)18-10-33-22(32)31(18)20-17(25)9-27-21(30-20)29-13(3)19-26-8-16(12(2)28-19)14-5-4-6-15(23)7-14/h4-11,13H,1-3H3,(H,27,29,30)/t11-,13-/m0/s1
InChIKeyQMFVPVIPKOWRCB-AAEUAGOBSA-N
XLogP4.98
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one with MolForge

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Related Compounds

4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazol-2-one
CID 129287846
3-[2-[[(1S)-1-[2,5-difluoro-4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one
CID 134274511
(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-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 89489887
3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one
CID 89489908
1-[2-[1-[5-(3-chlorophenyl)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-4,4-dihydroxy-3-methylimidazolidin-2-one
CID 130469759
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
5-(3-chlorophenyl)-2-methyl-1H-pyrimidin-6-one
CID 117260709
1-[2-(3-chlorophenyl)-1,3-oxazol-4-yl]-N-methylethanamine
CID 115084331
(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
3-(3-chlorophenyl)-2,6-difluoroaniline
CID 165455763
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one (CID 129287645) is 3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one is Cc1nc([C@H](C)Nc2ncc(F)c(-n3c([C@H](C)F)coc3=O)n2)ncc1-c1cccc(Cl)c1.
What is the InChIKey of 3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one?
The InChIKey is QMFVPVIPKOWRCB-AAEUAGOBSA-N. The full InChI is InChI=1S/C22H19ClF2N6O2/c1-11(24)18-10-33-22(32)31(18)20-17(25)9-27-21(30-20)29-13(3)19-26-8-16(12(2)28-19)14-5-4-6-15(23)7-14/h4-11,13H,1-3H3,(H,27,29,30)/t11-,13-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one?
3-[2-[[(1S)-1-[5-(3-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one has a molecular weight of 472.88 g/mol, XLogP of 4.98, 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-chlorophenyl)-4-methylpyrimidin-2-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazol-2-one is sourced from PubChem (CID 129287645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).