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

C33H37N5O3 — CID 58257470

IUPACtert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-pyridin-2-yl-2-pyridinyl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate
SMILESCc1nc(CC2CCN(c3ccc(-c4ccccn4)cn3)CC2)nc(C(=O)OC(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C33H37N5O3/c1-23-31(40-22-25-10-6-5-7-11-25)30(32(39)41-33(2,3)4)37-28(36-23)20-24-15-18-38(19-16-24)29-14-13-26(21-35-29)27-12-8-9-17-34-27/h5-14,17,21,24H,15-16,18-20,22H2,1-4H3
InChIKeyWVNOWBLTSDUQAK-UHFFFAOYSA-N
MW551.69 g/mol
LogP6.24
Rot. Bonds8

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

tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-pyridin-2-yl-2-pyridinyl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate (PubChem CID 58257470) 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-pyridin-2-yl-2-pyridinyl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-pyridin-2-yl-2-pyridinyl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate
PubChem CID58257470
Molecular FormulaC33H37N5O3
Molecular Weight551.69 g/mol
Exact Mass551.29
IUPAC Nametert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-pyridin-2-yl-2-pyridinyl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate
SMILESCc1nc(CC2CCN(c3ccc(-c4ccccn4)cn3)CC2)nc(C(=O)OC(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C33H37N5O3/c1-23-31(40-22-25-10-6-5-7-11-25)30(32(39)41-33(2,3)4)37-28(36-23)20-24-15-18-38(19-16-24)29-14-13-26(21-35-29)27-12-8-9-17-34-27/h5-14,17,21,24H,15-16,18-20,22H2,1-4H3
InChIKeyWVNOWBLTSDUQAK-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-pyridin-2-yl-2-pyridinyl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-pyridin-2-yl-2-pyridinyl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate (CID 58257470) is tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-pyridin-2-yl-2-pyridinyl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-pyridin-2-yl-2-pyridinyl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-pyridin-2-yl-2-pyridinyl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate is Cc1nc(CC2CCN(c3ccc(-c4ccccn4)cn3)CC2)nc(C(=O)OC(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-pyridin-2-yl-2-pyridinyl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate?
The InChIKey is WVNOWBLTSDUQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-23-31(40-22-25-10-6-5-7-11-25)30(32(39)41-33(2,3)4)37-28(36-23)20-24-15-18-38(19-16-24)29-14-13-26(21-35-29)27-12-8-9-17-34-27/h5-14,17,21,24H,15-16,18-20,22H2,1-4H3.
What are the key properties of tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-pyridin-2-yl-2-pyridinyl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate?
tert-butyl 6-methyl-5-phenylmethoxy-2-[[1-(5-pyridin-2-yl-2-pyridinyl)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-pyridin-2-yl-2-pyridinyl)piperidin-4-yl]methyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 58257470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).