tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate

C33H37N5O3 — CID 58257472

IUPACtert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate
SMILESCc1nc(CC2CCN(c3ncc(-c4ccccc4)cn3)CC2)nc(C(=O)OC(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C33H37N5O3/c1-23-30(40-22-25-11-7-5-8-12-25)29(31(39)41-33(2,3)4)37-28(36-23)19-24-15-17-38(18-16-24)32-34-20-27(21-35-32)26-13-9-6-10-14-26/h5-14,20-21,24H,15-19,22H2,1-4H3
InChIKeyQEWCAETWXSXXMO-UHFFFAOYSA-N
MW551.69 g/mol
LogP6.24
Rot. Bonds8

About tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate

tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate (PubChem CID 58257472) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate
PubChem CID58257472
Molecular FormulaC33H37N5O3
Molecular Weight551.69 g/mol
Exact Mass551.29
IUPAC Nametert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate
SMILESCc1nc(CC2CCN(c3ncc(-c4ccccc4)cn3)CC2)nc(C(=O)OC(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C33H37N5O3/c1-23-30(40-22-25-11-7-5-8-12-25)29(31(39)41-33(2,3)4)37-28(36-23)19-24-15-17-38(18-16-24)32-34-20-27(21-35-32)26-13-9-6-10-14-26/h5-14,20-21,24H,15-19,22H2,1-4H3
InChIKeyQEWCAETWXSXXMO-UHFFFAOYSA-N
XLogP6.24
TPSA90.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate (CID 58257472) is tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate is Cc1nc(CC2CCN(c3ncc(-c4ccccc4)cn3)CC2)nc(C(=O)OC(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate?
The InChIKey is QEWCAETWXSXXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-23-30(40-22-25-11-7-5-8-12-25)29(31(39)41-33(2,3)4)37-28(36-23)19-24-15-17-38(18-16-24)32-34-20-27(21-35-32)26-13-9-6-10-14-26/h5-14,20-21,24H,15-19,22H2,1-4H3.
What are the key properties of tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate?
tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate has a molecular weight of 551.69 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-phenylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 58257472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).