tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate

C19H26ClN5O5 — CID 87631824

IUPACtert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)nc(C3=CCOCC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H26ClN5O5/c1-19(2,3)30-18(26)24-8-4-13(5-9-24)21-16-15(25(27)28)14(22-17(20)23-16)12-6-10-29-11-7-12/h6,13H,4-5,7-11H2,1-3H3,(H,21,22,23)
InChIKeyURFVNGGCZCFTDR-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 87631824) has the molecular formula C19H26ClN5O5 and a molecular weight of 439.90 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID87631824
Molecular FormulaC19H26ClN5O5
Molecular Weight439.90 g/mol
Exact Mass439.16
IUPAC Nametert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)nc(C3=CCOCC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H26ClN5O5/c1-19(2,3)30-18(26)24-8-4-13(5-9-24)21-16-15(25(27)28)14(22-17(20)23-16)12-6-10-29-11-7-12/h6,13H,4-5,7-11H2,1-3H3,(H,21,22,23)
InChIKeyURFVNGGCZCFTDR-UHFFFAOYSA-N
XLogP3.65
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.65
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'}

Analyze tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 87631824) is tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)nc(C3=CCOCC3)c2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is URFVNGGCZCFTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O5/c1-19(2,3)30-18(26)24-8-4-13(5-9-24)21-16-15(25(27)28)14(22-17(20)23-16)12-6-10-29-11-7-12/h6,13H,4-5,7-11H2,1-3H3,(H,21,22,23).
What are the key properties of tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 87631824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).