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

C15H22ClN5O4 — CID 59868012

IUPACtert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22ClN5O4/c1-15(2,3)25-14(22)20-6-4-10(5-7-20)8-17-12-11(21(23)24)9-18-13(16)19-12/h9-10H,4-8H2,1-3H3,(H,17,18,19)
InChIKeyNKPDBDJFXNNNGN-UHFFFAOYSA-N
MW371.83 g/mol
LogP3.10
Rot. Bonds4

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

tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 59868012) has the molecular formula C15H22ClN5O4 and a molecular weight of 371.83 g/mol. Its IUPAC name is tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID59868012
Molecular FormulaC15H22ClN5O4
Molecular Weight371.83 g/mol
Exact Mass371.14
IUPAC Nametert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22ClN5O4/c1-15(2,3)25-14(22)20-6-4-10(5-7-20)8-17-12-11(21(23)24)9-18-13(16)19-12/h9-10H,4-8H2,1-3H3,(H,17,18,19)
InChIKeyNKPDBDJFXNNNGN-UHFFFAOYSA-N
XLogP3.10
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.10
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'}

Analyze tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]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

Related Compounds

2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043245
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991
tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 58423743
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine
CID 165135292
tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate
CID 139996433
2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine
CID 114043241
tert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate
CID 159571364
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245
tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 76782563
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043375

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate (CID 59868012) is tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is NKPDBDJFXNNNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5O4/c1-15(2,3)25-14(22)20-6-4-10(5-7-20)8-17-12-11(21(23)24)9-18-13(16)19-12/h9-10H,4-8H2,1-3H3,(H,17,18,19).
What are the key properties of tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 371.83 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59868012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).