(4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C29H28N4O2 — CID 89490003

IUPAC(4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)n1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H28N4O2/c1-20(21-14-16-23(17-15-21)22-10-6-4-7-11-22)31-27-30-19-18-25(32-27)33-26(24-12-8-5-9-13-24)29(2,3)35-28(33)34/h4-20,26H,1-3H3,(H,30,31,32)/t20?,26-/m0/s1
InChIKeyXRHXTKRIVRTWED-GHZUAHJPSA-N
MW464.57 g/mol
LogP6.79
Rot. Bonds6

About (4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 89490003) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID89490003
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name(4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)n1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H28N4O2/c1-20(21-14-16-23(17-15-21)22-10-6-4-7-11-22)31-27-30-19-18-25(32-27)33-26(24-12-8-5-9-13-24)29(2,3)35-28(33)34/h4-20,26H,1-3H3,(H,30,31,32)/t20?,26-/m0/s1
InChIKeyXRHXTKRIVRTWED-GHZUAHJPSA-N
XLogP6.79
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,5-dimethyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285962
(4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489715
(4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4,5,5-trimethyl-1,3-oxazolidin-2-one
CID 130285128
5-ethyl-4-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 123721437
4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 123322731
(4S)-4-propan-2-yl-3-[2-[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130273094
4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285688
5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123198915
(4S)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-pyridin-4-yl-1,3-oxazolidin-2-one
CID 89489740
(4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 89489727
3-[2-[[(1S)-1-(4-benzoylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479420
3-[2-[1-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123270812

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 89490003) is (4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)n1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is XRHXTKRIVRTWED-GHZUAHJPSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-20(21-14-16-23(17-15-21)22-10-6-4-7-11-22)31-27-30-19-18-25(32-27)33-26(24-12-8-5-9-13-24)29(2,3)35-28(33)34/h4-20,26H,1-3H3,(H,30,31,32)/t20?,26-/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 464.57 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 89490003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).