4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide

C25H27N5O3 — CID 89489924

IUPAC4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C25H27N5O3/c1-16(2)21-15-33-25(32)30(21)22-13-14-26-24(29-22)27-17(3)18-9-11-19(12-10-18)23(31)28-20-7-5-4-6-8-20/h4-14,16-17,21H,15H2,1-3H3,(H,28,31)(H,26,27,29)/t17-,21+/m0/s1
InChIKeyHVAMOUHKZRBMAV-LAUBAEHRSA-N
MW445.52 g/mol
LogP4.88
Rot. Bonds7

About 4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide

4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide (PubChem CID 89489924) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide
PubChem CID89489924
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C25H27N5O3/c1-16(2)21-15-33-25(32)30(21)22-13-14-26-24(29-22)27-17(3)18-9-11-19(12-10-18)23(31)28-20-7-5-4-6-8-20/h4-14,16-17,21H,15H2,1-3H3,(H,28,31)(H,26,27,29)/t17-,21+/m0/s1
InChIKeyHVAMOUHKZRBMAV-LAUBAEHRSA-N
XLogP4.88
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide?
The IUPAC name of 4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide (CID 89489924) is 4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide?
The canonical SMILES for 4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide?
The InChIKey is HVAMOUHKZRBMAV-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-16(2)21-15-33-25(32)30(21)22-13-14-26-24(29-22)27-17(3)18-9-11-19(12-10-18)23(31)28-20-7-5-4-6-8-20/h4-14,16-17,21H,15H2,1-3H3,(H,28,31)(H,26,27,29)/t17-,21+/m0/s1.
What are the key properties of 4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide?
4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide has a molecular weight of 445.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide is sourced from PubChem (CID 89489924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).