(4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C19H24N4O4S — CID 89479213

IUPAC(4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C19H24N4O4S/c1-12(2)16-11-27-19(24)23(16)17-9-10-20-18(22-17)21-13(3)14-5-7-15(8-6-14)28(4,25)26/h5-10,12-13,16H,11H2,1-4H3,(H,20,21,22)/t13-,16+/m0/s1
InChIKeyPDEGNBWSJJEKPM-XJKSGUPXSA-N
MW404.49 g/mol
LogP3.03
Rot. Bonds6

About (4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89479213) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89479213
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name(4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C19H24N4O4S/c1-12(2)16-11-27-19(24)23(16)17-9-10-20-18(22-17)21-13(3)14-5-7-15(8-6-14)28(4,25)26/h5-10,12-13,16H,11H2,1-4H3,(H,20,21,22)/t13-,16+/m0/s1
InChIKeyPDEGNBWSJJEKPM-XJKSGUPXSA-N
XLogP3.03
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89479213) is (4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is PDEGNBWSJJEKPM-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-12(2)16-11-27-19(24)23(16)17-9-10-20-18(22-17)21-13(3)14-5-7-15(8-6-14)28(4,25)26/h5-10,12-13,16H,11H2,1-4H3,(H,20,21,22)/t13-,16+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 404.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89479213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).