4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C33H36N4O4 — CID 130285688

IUPAC4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(CCCC2N(c3ccnc(N[C@@H](C)c4ccc(Oc5ccccc5)cc4)n3)C(=O)OC2(C)C)cc1
InChIInChI=1S/C33H36N4O4/c1-23(25-15-19-28(20-16-25)40-27-10-6-5-7-11-27)35-31-34-22-21-30(36-31)37-29(33(2,3)41-32(37)38)12-8-9-24-13-17-26(39-4)18-14-24/h5-7,10-11,13-23,29H,8-9,12H2,1-4H3,(H,34,35,36)/t23-,29?/m0/s1
InChIKeyXQKKZAGYUIADOG-QASNXKAYSA-N
MW552.68 g/mol
LogP7.58
Rot. Bonds11

About 4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 130285688) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID130285688
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Name4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(CCCC2N(c3ccnc(N[C@@H](C)c4ccc(Oc5ccccc5)cc4)n3)C(=O)OC2(C)C)cc1
InChIInChI=1S/C33H36N4O4/c1-23(25-15-19-28(20-16-25)40-27-10-6-5-7-11-27)35-31-34-22-21-30(36-31)37-29(33(2,3)41-32(37)38)12-8-9-24-13-17-26(39-4)18-14-24/h5-7,10-11,13-23,29H,8-9,12H2,1-4H3,(H,34,35,36)/t23-,29?/m0/s1
InChIKeyXQKKZAGYUIADOG-QASNXKAYSA-N
XLogP7.58
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4,5,5-trimethyl-1,3-oxazolidin-2-one
CID 130285128
(4S)-3-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490149
(4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89490003
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-(3-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90349525
3-[2-[1-(6-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 123897635
3-[2-[[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130274237
3-[2-[[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 90349524
(4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489738
3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 130285227
(4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 89490002
(4S)-3-[2-[[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 86730160

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 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) is 4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is COc1ccc(CCCC2N(c3ccnc(N[C@@H](C)c4ccc(Oc5ccccc5)cc4)n3)C(=O)OC2(C)C)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is XQKKZAGYUIADOG-QASNXKAYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-23(25-15-19-28(20-16-25)40-27-10-6-5-7-11-27)35-31-34-22-21-30(36-31)37-29(33(2,3)41-32(37)38)12-8-9-24-13-17-26(39-4)18-14-24/h5-7,10-11,13-23,29H,8-9,12H2,1-4H3,(H,34,35,36)/t23-,29?/m0/s1.
What are the key properties of 4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 552.68 g/mol, XLogP of 7.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)propyl]-5,5-dimethyl-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 130285688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).