(4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C22H22N4O2 — CID 89489715

IUPAC(4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)O[C@H](C)[C@@H]2c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C22H22N4O2/c1-15(17-9-5-3-6-10-17)24-21-23-14-13-19(25-21)26-20(16(2)28-22(26)27)18-11-7-4-8-12-18/h3-16,20H,1-2H3,(H,23,24,25)/t15-,16+,20+/m0/s1
InChIKeyDYWBLVKYYWCZIN-RZQQEMMASA-N
MW374.44 g/mol
LogP4.74
Rot. Bonds5

About (4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 89489715) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID89489715
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)O[C@H](C)[C@@H]2c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C22H22N4O2/c1-15(17-9-5-3-6-10-17)24-21-23-14-13-19(25-21)26-20(16(2)28-22(26)27)18-11-7-4-8-12-18/h3-16,20H,1-2H3,(H,23,24,25)/t15-,16+,20+/m0/s1
InChIKeyDYWBLVKYYWCZIN-RZQQEMMASA-N
XLogP4.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 89489715) is (4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)O[C@H](C)[C@@H]2c2ccccc2)n1)c1ccccc1.
What is the InChIKey of (4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is DYWBLVKYYWCZIN-RZQQEMMASA-N. The full InChI is InChI=1S/C22H22N4O2/c1-15(17-9-5-3-6-10-17)24-21-23-14-13-19(25-21)26-20(16(2)28-22(26)27)18-11-7-4-8-12-18/h3-16,20H,1-2H3,(H,23,24,25)/t15-,16+,20+/m0/s1.
What are the key properties of (4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 374.44 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).