tert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate

C31H35N5O4 — CID 10143650

IUPACtert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate
SMILESCc1cnc(Nc2cccc(OCc3ccccc3)c2)nc1-c1c([C@H]2CCCN2C(=O)OC(C)(C)C)noc1C
InChIInChI=1S/C31H35N5O4/c1-20-18-32-29(33-23-13-9-14-24(17-23)38-19-22-11-7-6-8-12-22)34-27(20)26-21(2)40-35-28(26)25-15-10-16-36(25)30(37)39-31(3,4)5/h6-9,11-14,17-18,25H,10,15-16,19H2,1-5H3,(H,32,33,34)/t25-/m1/s1
InChIKeyWUJDESRGTRWSRM-RUZDIDTESA-N
MW541.65 g/mol
LogP7.14
Rot. Bonds7

About tert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 10143650) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is tert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID10143650
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Nametert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate
SMILESCc1cnc(Nc2cccc(OCc3ccccc3)c2)nc1-c1c([C@H]2CCCN2C(=O)OC(C)(C)C)noc1C
InChIInChI=1S/C31H35N5O4/c1-20-18-32-29(33-23-13-9-14-24(17-23)38-19-22-11-7-6-8-12-22)34-27(20)26-21(2)40-35-28(26)25-15-10-16-36(25)30(37)39-31(3,4)5/h6-9,11-14,17-18,25H,10,15-16,19H2,1-5H3,(H,32,33,34)/t25-/m1/s1
InChIKeyWUJDESRGTRWSRM-RUZDIDTESA-N
XLogP7.14
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate (CID 10143650) is tert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate is Cc1cnc(Nc2cccc(OCc3ccccc3)c2)nc1-c1c([C@H]2CCCN2C(=O)OC(C)(C)C)noc1C.
What is the InChIKey of tert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is WUJDESRGTRWSRM-RUZDIDTESA-N. The full InChI is InChI=1S/C31H35N5O4/c1-20-18-32-29(33-23-13-9-14-24(17-23)38-19-22-11-7-6-8-12-22)34-27(20)26-21(2)40-35-28(26)25-15-10-16-36(25)30(37)39-31(3,4)5/h6-9,11-14,17-18,25H,10,15-16,19H2,1-5H3,(H,32,33,34)/t25-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10143650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).