(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C22H29N3O4 — CID 153084256

IUPAC(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(C)COc1ccc([C@H](C)Cc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)cc1
InChIInChI=1S/C22H29N3O4/c1-14(2)12-28-18-7-5-17(6-8-18)15(3)11-20-23-10-9-21(24-20)25-19(16(4)26)13-29-22(25)27/h5-10,14-16,19,26H,11-13H2,1-4H3/t15-,16-,19-/m1/s1
InChIKeyVNWPQIRSNXKNIR-GPMSIDNRSA-N
MW399.49 g/mol
LogP3.56
Rot. Bonds8

About (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 153084256) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID153084256
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(C)COc1ccc([C@H](C)Cc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)cc1
InChIInChI=1S/C22H29N3O4/c1-14(2)12-28-18-7-5-17(6-8-18)15(3)11-20-23-10-9-21(24-20)25-19(16(4)26)13-29-22(25)27/h5-10,14-16,19,26H,11-13H2,1-4H3/t15-,16-,19-/m1/s1
InChIKeyVNWPQIRSNXKNIR-GPMSIDNRSA-N
XLogP3.56
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-3-[2-[(2R)-2-[3-methyl-4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 149274141
(4S)-3-[2-[(2R)-2-[4-(1-methylpyrazol-4-yl)phenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146881808
3-[2-[1-[3-methyl-4-(2-methylpropoxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 78104820
(4R)-3-[2-[(2R)-2-[4-(difluoromethyl)-2-fluorophenyl]propyl]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 149124074
3-[2-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 175058879
(4R)-3-[2-[[(1S)-1-(2,3-difluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90454410
(4S)-3-[2-[1-[4-(oxan-4-yloxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489992
3-[2-[[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130274237
(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-[1-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123270812
(4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90451919
(4S)-3-[2-(benzylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489720

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 153084256) is (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC(C)COc1ccc([C@H](C)Cc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)cc1.
What is the InChIKey of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is VNWPQIRSNXKNIR-GPMSIDNRSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14(2)12-28-18-7-5-17(6-8-18)15(3)11-20-23-10-9-21(24-20)25-19(16(4)26)13-29-22(25)27/h5-10,14-16,19,26H,11-13H2,1-4H3/t15-,16-,19-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 399.49 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[(2R)-2-[4-(2-methylpropoxy)phenyl]propyl]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 153084256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).