tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C22H28N4O4 — CID 122262593

IUPACtert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(-c2cc(CNC(=O)C3CCCN3C(=O)OC(C)(C)C)ncn2)cc1
InChIInChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-11-5-6-19(26)20(27)23-13-16-12-18(25-14-24-16)15-7-9-17(29-4)10-8-15/h7-10,12,14,19H,5-6,11,13H2,1-4H3,(H,23,27)
InChIKeyFELPYLGTUHZYHW-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 122262593) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID122262593
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Nametert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(-c2cc(CNC(=O)C3CCCN3C(=O)OC(C)(C)C)ncn2)cc1
InChIInChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-11-5-6-19(26)20(27)23-13-16-12-18(25-14-24-16)15-7-9-17(29-4)10-8-15/h7-10,12,14,19H,5-6,11,13H2,1-4H3,(H,23,27)
InChIKeyFELPYLGTUHZYHW-UHFFFAOYSA-N
XLogP3.17
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 122262593) is tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is COc1ccc(-c2cc(CNC(=O)C3CCCN3C(=O)OC(C)(C)C)ncn2)cc1.
What is the InChIKey of tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FELPYLGTUHZYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-11-5-6-19(26)20(27)23-13-16-12-18(25-14-24-16)15-7-9-17(29-4)10-8-15/h7-10,12,14,19H,5-6,11,13H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122262593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).