tert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C22H25N5O2 — CID 59252421

IUPACtert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3cnc(-c4ccccc4)nc3)[nH]2)C1
InChIInChI=1S/C22H25N5O2/c1-22(2,3)29-21(28)27-10-9-16(14-27)20-25-13-18(26-20)17-11-23-19(24-12-17)15-7-5-4-6-8-15/h4-8,11-13,16H,9-10,14H2,1-3H3,(H,25,26)
InChIKeyRWVRGUVVRCJSHW-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59252421) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is tert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59252421
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Nametert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3cnc(-c4ccccc4)nc3)[nH]2)C1
InChIInChI=1S/C22H25N5O2/c1-22(2,3)29-21(28)27-10-9-16(14-27)20-25-13-18(26-20)17-11-23-19(24-12-17)15-7-5-4-6-8-15/h4-8,11-13,16H,9-10,14H2,1-3H3,(H,25,26)
InChIKeyRWVRGUVVRCJSHW-UHFFFAOYSA-N
XLogP4.26
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ngd 94-1
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59252421) is tert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(-c3cnc(-c4ccccc4)nc3)[nH]2)C1.
What is the InChIKey of tert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is RWVRGUVVRCJSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-22(2,3)29-21(28)27-10-9-16(14-27)20-25-13-18(26-20)17-11-23-19(24-12-17)15-7-5-4-6-8-15/h4-8,11-13,16H,9-10,14H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 391.48 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59252421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).