tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate

C14H21N5O5 — CID 90158460

IUPACtert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCNc1ncnc(OC2CCN(C(=O)OC(C)(C)C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N5O5/c1-14(2,3)24-13(20)18-6-5-9(7-18)23-12-10(19(21)22)11(15-4)16-8-17-12/h8-9H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyZMPNNAXIIHLPPY-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.81
Rot. Bonds4

About tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 90158460) has the molecular formula C14H21N5O5 and a molecular weight of 339.35 g/mol. Its IUPAC name is tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID90158460
Molecular FormulaC14H21N5O5
Molecular Weight339.35 g/mol
Exact Mass339.15
IUPAC Nametert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCNc1ncnc(OC2CCN(C(=O)OC(C)(C)C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N5O5/c1-14(2,3)24-13(20)18-6-5-9(7-18)23-12-10(19(21)22)11(15-4)16-8-17-12/h8-9H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyZMPNNAXIIHLPPY-UHFFFAOYSA-N
XLogP1.81
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-methyl-5-nitro-6-(oxolan-3-yloxy)pyrimidin-4-amine
CID 80876206
tert-butyl (3R)-3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 58548011
tert-butyl 3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 76819357
N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine
CID 80861886
tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 141379326
tert-butyl 3-[(3,5-dimethyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134495004
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 158582888
tert-butyl (3R)-3-pyridazin-3-yloxypyrrolidine-1-carboxylate
CID 129411647
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
N-tert-butyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23478844
tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate
CID 86330645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate (CID 90158460) is tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate is CNc1ncnc(OC2CCN(C(=O)OC(C)(C)C)C2)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is ZMPNNAXIIHLPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O5/c1-14(2,3)24-13(20)18-6-5-9(7-18)23-12-10(19(21)22)11(15-4)16-8-17-12/h8-9H,5-7H2,1-4H3,(H,15,16,17).
What are the key properties of tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90158460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).