tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate

C17H26ClN5O4 — CID 139996433

IUPACtert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate
SMILESCc1nc(Cl)nc(NCCC2CCN(C(=O)OC(C)(C)C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H26ClN5O4/c1-11-13(23(25)26)14(21-15(18)20-11)19-8-5-12-6-9-22(10-7-12)16(24)27-17(2,3)4/h12H,5-10H2,1-4H3,(H,19,20,21)
InChIKeyUDATUAVISIMNJD-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.80
Rot. Bonds5

About tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 139996433) has the molecular formula C17H26ClN5O4 and a molecular weight of 399.88 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate
PubChem CID139996433
Molecular FormulaC17H26ClN5O4
Molecular Weight399.88 g/mol
Exact Mass399.17
IUPAC Nametert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate
SMILESCc1nc(Cl)nc(NCCC2CCN(C(=O)OC(C)(C)C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H26ClN5O4/c1-11-13(23(25)26)14(21-15(18)20-11)19-8-5-12-6-9-22(10-7-12)16(24)27-17(2,3)4/h12H,5-10H2,1-4H3,(H,19,20,21)
InChIKeyUDATUAVISIMNJD-UHFFFAOYSA-N
XLogP3.80
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.80
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 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 87631824
1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 86016058
tert-butyl 4-[2-(ethylamino)ethyl]piperidine-1-carboxylate
CID 71635409
tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 145427960
tert-butyl 4-[2-(2,4,5-trimethylimidazol-1-yl)ethyl]piperidine-1-carboxylate
CID 23084142
[1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol
CID 114043094
tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
tert-butyl 4-[2-[(6-amino-5-methylthieno[3,2-b]pyridin-7-yl)amino]ethyl]piperidine-1-carboxylate
CID 139938433
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate
CID 59291839
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate (CID 139996433) is tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate is Cc1nc(Cl)nc(NCCC2CCN(C(=O)OC(C)(C)C)CC2)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate?
The InChIKey is UDATUAVISIMNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN5O4/c1-11-13(23(25)26)14(21-15(18)20-11)19-8-5-12-6-9-22(10-7-12)16(24)27-17(2,3)4/h12H,5-10H2,1-4H3,(H,19,20,21).
What are the key properties of tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 399.88 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 139996433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).