3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C21H21ClFN5O4 — CID 131635591

IUPAC3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1nc(C(C)Nc2ncc(F)c(N3C(=O)OCC3[C@@H](C)O)n2)oc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN5O4/c1-10-17(13-4-6-14(22)7-5-13)32-19(25-10)11(2)26-20-24-8-15(23)18(27-20)28-16(12(3)29)9-31-21(28)30/h4-8,11-12,16,29H,9H2,1-3H3,(H,24,26,27)/t11?,12-,16?/m1/s1
InChIKeyHLHUIGPXIQCWLI-BWBHSNQOSA-N
MW461.88 g/mol
LogP4.11
Rot. Bonds6

About 3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 131635591) has the molecular formula C21H21ClFN5O4 and a molecular weight of 461.88 g/mol. Its IUPAC name is 3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID131635591
Molecular FormulaC21H21ClFN5O4
Molecular Weight461.88 g/mol
Exact Mass461.13
IUPAC Name3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1nc(C(C)Nc2ncc(F)c(N3C(=O)OCC3[C@@H](C)O)n2)oc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN5O4/c1-10-17(13-4-6-14(22)7-5-13)32-19(25-10)11(2)26-20-24-8-15(23)18(27-20)28-16(12(3)29)9-31-21(28)30/h4-8,11-12,16,29H,9H2,1-3H3,(H,24,26,27)/t11?,12-,16?/m1/s1
InChIKeyHLHUIGPXIQCWLI-BWBHSNQOSA-N
XLogP4.11
TPSA113.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 131635591) is 3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is Cc1nc(C(C)Nc2ncc(F)c(N3C(=O)OCC3[C@@H](C)O)n2)oc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is HLHUIGPXIQCWLI-BWBHSNQOSA-N. The full InChI is InChI=1S/C21H21ClFN5O4/c1-10-17(13-4-6-14(22)7-5-13)32-19(25-10)11(2)26-20-24-8-15(23)18(27-20)28-16(12(3)29)9-31-21(28)30/h4-8,11-12,16,29H,9H2,1-3H3,(H,24,26,27)/t11?,12-,16?/m1/s1.
What are the key properties of 3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 461.88 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]ethylamino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 131635591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).