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

C22H22N4O3 — CID 89490002

IUPAC(4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1cccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3c3ccccc3)n2)c1
InChIInChI=1S/C22H22N4O3/c1-15(17-9-6-10-18(13-17)28-2)24-21-23-12-11-20(25-21)26-19(14-29-22(26)27)16-7-4-3-5-8-16/h3-13,15,19H,14H2,1-2H3,(H,23,24,25)/t15-,19+/m0/s1
InChIKeyMXKKZDXOIVAYTQ-HNAYVOBHSA-N
MW390.44 g/mol
LogP4.36
Rot. Bonds6

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

(4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 89490002) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID89490002
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1cccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3c3ccccc3)n2)c1
InChIInChI=1S/C22H22N4O3/c1-15(17-9-6-10-18(13-17)28-2)24-21-23-12-11-20(25-21)26-19(14-29-22(26)27)16-7-4-3-5-8-16/h3-13,15,19H,14H2,1-2H3,(H,23,24,25)/t15-,19+/m0/s1
InChIKeyMXKKZDXOIVAYTQ-HNAYVOBHSA-N
XLogP4.36
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one (CID 89490002) is (4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one is COc1cccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3c3ccccc3)n2)c1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is MXKKZDXOIVAYTQ-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15(17-9-6-10-18(13-17)28-2)24-21-23-12-11-20(25-21)26-19(14-29-22(26)27)16-7-4-3-5-8-16/h3-13,15,19H,14H2,1-2H3,(H,23,24,25)/t15-,19+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 390.44 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89490002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).