tert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate

C17H26N4O4 — CID 58312762

IUPACtert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate
SMILESCOc1cc(C=O)nc(N2CCC(CNC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H26N4O4/c1-17(2,3)25-16(23)18-10-12-5-7-21(8-6-12)15-19-13(11-22)9-14(20-15)24-4/h9,11-12H,5-8,10H2,1-4H3,(H,18,23)
InChIKeyBDGDGKYSBKMLHG-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.04
Rot. Bonds5

About tert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate (PubChem CID 58312762) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate
PubChem CID58312762
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Nametert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate
SMILESCOc1cc(C=O)nc(N2CCC(CNC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H26N4O4/c1-17(2,3)25-16(23)18-10-12-5-7-21(8-6-12)15-19-13(11-22)9-14(20-15)24-4/h9,11-12H,5-8,10H2,1-4H3,(H,18,23)
InChIKeyBDGDGKYSBKMLHG-UHFFFAOYSA-N
XLogP2.04
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Ethoxy-6-methyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid cyclopropylamide
CID 42628171
3-[(2,6-Dimethoxypyrimidin-4-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one
CID 56722831
2,6-dimethoxy-N-[2-[(2S)-4-methylmorpholin-2-yl]ethyl]pyrimidine-4-carboxamide
CID 95229551
N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide
CID 136565230
6-methoxy-N-[[(3R)-1-(2-methylpropyl)piperidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 164636605
(6-Methoxy-2-piperazin-1-ylpyrimidin-4-yl)-piperidin-1-ylmethanone
CID 177658229
N-(cyclopropylmethyl)-6-methoxy-2-piperazin-1-ylpyrimidine-4-carboxamide
CID 177658681
6-methoxy-N,N-dimethyl-2-piperazin-1-ylpyrimidine-4-carboxamide
CID 177659737
methyl (2R)-2-[(6-methoxy-2-piperazin-1-ylpyrimidine-4-carbonyl)amino]propanoate
CID 177660075
Methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate
CID 70935605
tert-Butyl 4-{[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxy}piperidine-1-carboxylate
CID 86666511
tert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate
CID 89115023

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate (CID 58312762) is tert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate is COc1cc(C=O)nc(N2CCC(CNC(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate?
The InChIKey is BDGDGKYSBKMLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-17(2,3)25-16(23)18-10-12-5-7-21(8-6-12)15-19-13(11-22)9-14(20-15)24-4/h9,11-12H,5-8,10H2,1-4H3,(H,18,23).
What are the key properties of tert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate has a molecular weight of 350.42 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 58312762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).