tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate

C21H29N5O2 — CID 133395581

IUPACtert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESCc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2C)nc(-c2cccnc2)n1
InChIInChI=1S/C21H29N5O2/c1-14-11-18(25-19(23-14)16-7-6-9-22-13-16)26-10-8-17(12-15(26)2)24-20(27)28-21(3,4)5/h6-7,9,11,13,15,17H,8,10,12H2,1-5H3,(H,24,27)
InChIKeyIEHJCHIQLWROHT-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate

tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 133395581) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate
PubChem CID133395581
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Nametert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESCc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2C)nc(-c2cccnc2)n1
InChIInChI=1S/C21H29N5O2/c1-14-11-18(25-19(23-14)16-7-6-9-22-13-16)26-10-8-17(12-15(26)2)24-20(27)28-21(3,4)5/h6-7,9,11,13,15,17H,8,10,12H2,1-5H3,(H,24,27)
InChIKeyIEHJCHIQLWROHT-UHFFFAOYSA-N
XLogP3.73
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395576
tert-butyl N-[1-(2-tert-butylpyrimidin-4-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395545
2-methyl-1-[3-methyl-4-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-ol
CID 133486542
tert-butyl N-[2-methyl-1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]carbamate
CID 133395620
tert-butyl N-[2-methyl-1-[5-[(4-methylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate
CID 133395591
tert-butyl N-[2-methyl-1-[5-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 133395610
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[1-(5-bromopyrimidin-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395587
tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395636
tert-butyl N-[1-[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-2-methylpiperidin-4-yl]carbamate
CID 137258135
tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate
CID 133395563
N-ethyl-N'-[2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-yl]butanediamide
CID 154782869

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate (CID 133395581) is tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate is Cc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2C)nc(-c2cccnc2)n1.
What is the InChIKey of tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate?
The InChIKey is IEHJCHIQLWROHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-14-11-18(25-19(23-14)16-7-6-9-22-13-16)26-10-8-17(12-15(26)2)24-20(27)28-21(3,4)5/h6-7,9,11,13,15,17H,8,10,12H2,1-5H3,(H,24,27).
What are the key properties of tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate?
tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 383.50 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 133395581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).