tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate

C20H27N7O4 — CID 3872326

IUPACtert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNc1ncnc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H27N7O4/c1-20(2,3)31-16(28)7-9-22-18-17(27(29)30)19(24-14-23-18)26-12-10-25(11-13-26)15-6-4-5-8-21-15/h4-6,8,14H,7,9-13H2,1-3H3,(H,22,23,24)
InChIKeyPULWDYZWDVCYBF-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.25
Rot. Bonds7

About tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate

tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate (PubChem CID 3872326) has the molecular formula C20H27N7O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate
PubChem CID3872326
Molecular FormulaC20H27N7O4
Molecular Weight429.48 g/mol
Exact Mass429.21
IUPAC Nametert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNc1ncnc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H27N7O4/c1-20(2,3)31-16(28)7-9-22-18-17(27(29)30)19(24-14-23-18)26-12-10-25(11-13-26)15-6-4-5-8-21-15/h4-6,8,14H,7,9-13H2,1-3H3,(H,22,23,24)
InChIKeyPULWDYZWDVCYBF-UHFFFAOYSA-N
XLogP2.25
TPSA126.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

5-nitro-N-(2-piperidin-1-ylethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22526127
N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 23488217
tert-butyl 3-[[6-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate
CID 3733267
N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3857484
N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22538395
N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532900
N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22533448
4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23477405
N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3610686
5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3860991
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3713516
methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate
CID 3859526

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate (CID 3872326) is tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate is CC(C)(C)OC(=O)CCNc1ncnc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate?
The InChIKey is PULWDYZWDVCYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O4/c1-20(2,3)31-16(28)7-9-22-18-17(27(29)30)19(24-14-23-18)26-12-10-25(11-13-26)15-6-4-5-8-21-15/h4-6,8,14H,7,9-13H2,1-3H3,(H,22,23,24).
What are the key properties of tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate?
tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate has a molecular weight of 429.48 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 3872326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).