tert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate

C27H39N5O4 — CID 59336090

IUPACtert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate
SMILESCc1nc(OC(C)C(=O)N(C)C2CCN(Cc3ccccc3)CC2)nc(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H39N5O4/c1-18-23(30-26(34)36-27(4,5)6)19(2)29-25(28-18)35-20(3)24(33)31(7)22-13-15-32(16-14-22)17-21-11-9-8-10-12-21/h8-12,20,22H,13-17H2,1-7H3,(H,30,34)
InChIKeyCDYDFXZSWDERLL-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.33
Rot. Bonds7

About tert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate

tert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate (PubChem CID 59336090) has the molecular formula C27H39N5O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate
PubChem CID59336090
Molecular FormulaC27H39N5O4
Molecular Weight497.64 g/mol
Exact Mass497.30
IUPAC Nametert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate
SMILESCc1nc(OC(C)C(=O)N(C)C2CCN(Cc3ccccc3)CC2)nc(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H39N5O4/c1-18-23(30-26(34)36-27(4,5)6)19(2)29-25(28-18)35-20(3)24(33)31(7)22-13-15-32(16-14-22)17-21-11-9-8-10-12-21/h8-12,20,22H,13-17H2,1-7H3,(H,30,34)
InChIKeyCDYDFXZSWDERLL-UHFFFAOYSA-N
XLogP4.33
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride
CID 119878304
N-(1-benzylpiperidin-4-yl)-3-methoxy-N,2-dimethylpropanamide
CID 136525412
2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-(1-benzylpiperidin-4-yl)-N-methylacetamide;methane
CID 159325573
tert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate
CID 59336198
tert-butyl N-[2-[[(1-benzylpiperidin-4-yl)amino]methyl]-6-fluorophenyl]carbamate
CID 59424374
tert-butyl N-[3-[(1-benzylpiperidin-4-yl)amino]phenyl]carbamate
CID 68960155
N-(1-benzylpiperidin-4-yl)-N-methylcarbamoyl chloride
CID 82379735
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-N-methyl-3-phenylpropanamide;dihydrochloride
CID 119878253
tert-butyl (1-benzylpiperidin-4-yl)arsanylformate
CID 173186373
tert-butyl N-[(1S,3R)-3-(4-benzylpiperazin-1-yl)cyclopentyl]-N-methylcarbamate
CID 46175795

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate (CID 59336090) is tert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate is Cc1nc(OC(C)C(=O)N(C)C2CCN(Cc3ccccc3)CC2)nc(C)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate?
The InChIKey is CDYDFXZSWDERLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O4/c1-18-23(30-26(34)36-27(4,5)6)19(2)29-25(28-18)35-20(3)24(33)31(7)22-13-15-32(16-14-22)17-21-11-9-8-10-12-21/h8-12,20,22H,13-17H2,1-7H3,(H,30,34).
What are the key properties of tert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate?
tert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[(1-benzylpiperidin-4-yl)-methylamino]-1-oxopropan-2-yl]oxy-4,6-dimethylpyrimidin-5-yl]carbamate is sourced from PubChem (CID 59336090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).