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

C25H26N4O3 — CID 71541812

IUPAC(4S)-3-[2-[[(1S)-1-(4-benzoylphenyl)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(C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C25H26N4O3/c1-16(2)21-15-32-25(31)29(21)22-13-14-26-24(28-22)27-17(3)18-9-11-20(12-10-18)23(30)19-7-5-4-6-8-19/h4-14,16-17,21H,15H2,1-3H3,(H,26,27,28)/t17-,21+/m0/s1
InChIKeyQNUAOGCTXZPJMR-LAUBAEHRSA-N
MW430.51 g/mol
LogP4.86
Rot. Bonds7

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

(4S)-3-[2-[[(1S)-1-(4-benzoylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71541812) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(4-benzoylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(4-benzoylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71541812
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name(4S)-3-[2-[[(1S)-1-(4-benzoylphenyl)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(C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C25H26N4O3/c1-16(2)21-15-32-25(31)29(21)22-13-14-26-24(28-22)27-17(3)18-9-11-20(12-10-18)23(30)19-7-5-4-6-8-19/h4-14,16-17,21H,15H2,1-3H3,(H,26,27,28)/t17-,21+/m0/s1
InChIKeyQNUAOGCTXZPJMR-LAUBAEHRSA-N
XLogP4.86
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.86
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-(4-benzoylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(4-benzoylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71541812) is (4S)-3-[2-[[(1S)-1-(4-benzoylphenyl)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-benzoylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(4-benzoylphenyl)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(C(=O)c3ccccc3)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(4-benzoylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is QNUAOGCTXZPJMR-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16(2)21-15-32-25(31)29(21)22-13-14-26-24(28-22)27-17(3)18-9-11-20(12-10-18)23(30)19-7-5-4-6-8-19/h4-14,16-17,21H,15H2,1-3H3,(H,26,27,28)/t17-,21+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(4-benzoylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(4-benzoylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 430.51 g/mol, XLogP of 4.86, 7 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-(4-benzoylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71541812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).