tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate

C21H27N5O4 — CID 158222237

IUPACtert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2ccnc(Cc3ccccc3[N+](=O)[O-])n2)C1
InChIInChI=1S/C21H27N5O4/c1-21(2,3)30-20(27)23-16-8-6-12-25(14-16)19-10-11-22-18(24-19)13-15-7-4-5-9-17(15)26(28)29/h4-5,7,9-11,16H,6,8,12-14H2,1-3H3,(H,23,27)
InChIKeySGDXSDAOHSNAQO-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate (PubChem CID 158222237) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate
PubChem CID158222237
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Nametert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2ccnc(Cc3ccccc3[N+](=O)[O-])n2)C1
InChIInChI=1S/C21H27N5O4/c1-21(2,3)30-20(27)23-16-8-6-12-25(14-16)19-10-11-22-18(24-19)13-15-7-4-5-9-17(15)26(28)29/h4-5,7,9-11,16H,6,8,12-14H2,1-3H3,(H,23,27)
InChIKeySGDXSDAOHSNAQO-UHFFFAOYSA-N
XLogP3.47
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 86329125
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate
CID 59848811
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
tert-butyl N-[(3R)-1-[2-(2-methylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 67087344
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
CID 164530093
tert-butyl N-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 97007663
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate (CID 158222237) is tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(c2ccnc(Cc3ccccc3[N+](=O)[O-])n2)C1.
What is the InChIKey of tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is SGDXSDAOHSNAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-21(2,3)30-20(27)23-16-8-6-12-25(14-16)19-10-11-22-18(24-19)13-15-7-4-5-9-17(15)26(28)29/h4-5,7,9-11,16H,6,8,12-14H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 413.48 g/mol, XLogP of 3.47, 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-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 158222237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).