tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine

C32H41N3O5 — CID 174613554

IUPACtert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine
SMILESCC(C)(C)OC=O.Cc1nc(CC2CCN(c3ccc(C4OCCO4)cc3)CC2)ncc1OCc1ccccc1
InChIInChI=1S/C27H31N3O3.C5H10O2/c1-20-25(33-19-22-5-3-2-4-6-22)18-28-26(29-20)17-21-11-13-30(14-12-21)24-9-7-23(8-10-24)27-31-15-16-32-27;1-5(2,3)7-4-6/h2-10,18,21,27H,11-17,19H2,1H3;4H,1-3H3
InChIKeyVBNRPEFIZWJBDP-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.83
Rot. Bonds8

About tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine

tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine (PubChem CID 174613554) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine.

Molecular Properties

Compound Nametert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine
PubChem CID174613554
Molecular FormulaC32H41N3O5
Molecular Weight547.70 g/mol
Exact Mass547.30
IUPAC Nametert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine
SMILESCC(C)(C)OC=O.Cc1nc(CC2CCN(c3ccc(C4OCCO4)cc3)CC2)ncc1OCc1ccccc1
InChIInChI=1S/C27H31N3O3.C5H10O2/c1-20-25(33-19-22-5-3-2-4-6-22)18-28-26(29-20)17-21-11-13-30(14-12-21)24-9-7-23(8-10-24)27-31-15-16-32-27;1-5(2,3)7-4-6/h2-10,18,21,27H,11-17,19H2,1H3;4H,1-3H3
InChIKeyVBNRPEFIZWJBDP-UHFFFAOYSA-N
XLogP5.83
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole
CID 174627843
6-methyl-5-phenylmethoxy-2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4-carboxylic acid
CID 67156070
ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate
CID 123647219
2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde
CID 174627831
tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
CID 174627883
tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate
CID 58257724
tert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine
CID 174613485
4-benzyl-1-(4-methylphenyl)piperidine
CID 101028203
2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 67155781
ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate
CID 123431841
4-(4-benzylpiperidin-1-yl)benzoic acid
CID 22730857
4-benzyl-1-(2-phenylmethoxy-5-piperidin-1-ylphenyl)piperidine
CID 130451089

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine?
The IUPAC name of tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine (CID 174613554) is tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine.
What is the SMILES notation for tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine?
The canonical SMILES for tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine is CC(C)(C)OC=O.Cc1nc(CC2CCN(c3ccc(C4OCCO4)cc3)CC2)ncc1OCc1ccccc1.
What is the InChIKey of tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine?
The InChIKey is VBNRPEFIZWJBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3.C5H10O2/c1-20-25(33-19-22-5-3-2-4-6-22)18-28-26(29-20)17-21-11-13-30(14-12-21)24-9-7-23(8-10-24)27-31-15-16-32-27;1-5(2,3)7-4-6/h2-10,18,21,27H,11-17,19H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine?
tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine has a molecular weight of 547.70 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine is sourced from PubChem (CID 174613554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).