tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate

C15H22ClN5O2 — CID 174277550

IUPACtert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate
SMILES[H]/N=C(/c1c(N)ncnc1Cl)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H22ClN5O2/c1-15(2,3)23-14(22)21-6-4-9(5-7-21)11(17)10-12(16)19-8-20-13(10)18/h8-9,17H,4-7H2,1-3H3,(H2,18,19,20)/b17-11+
InChIKeyHPGCTMIQXZFAMD-GZTJUZNOSA-N
MW339.83 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate

tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate (PubChem CID 174277550) has the molecular formula C15H22ClN5O2 and a molecular weight of 339.83 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate
PubChem CID174277550
Molecular FormulaC15H22ClN5O2
Molecular Weight339.83 g/mol
Exact Mass339.15
IUPAC Nametert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate
SMILES[H]/N=C(/c1c(N)ncnc1Cl)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H22ClN5O2/c1-15(2,3)23-14(22)21-6-4-9(5-7-21)11(17)10-12(16)19-8-20-13(10)18/h8-9,17H,4-7H2,1-3H3,(H2,18,19,20)/b17-11+
InChIKeyHPGCTMIQXZFAMD-GZTJUZNOSA-N
XLogP2.73
TPSA105.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 144953028
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 126660696
tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 88960620
tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 170931453
tert-butyl 4-(4-chloro-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylate
CID 58293623
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 145011201
tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 58270352
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
tert-butyl 4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidine-1-carboxylate
CID 142719414
tert-butyl 4-(6-aminopyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58167449
tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 22309587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate (CID 174277550) is tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate is [H]/N=C(/c1c(N)ncnc1Cl)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate?
The InChIKey is HPGCTMIQXZFAMD-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H22ClN5O2/c1-15(2,3)23-14(22)21-6-4-9(5-7-21)11(17)10-12(16)19-8-20-13(10)18/h8-9,17H,4-7H2,1-3H3,(H2,18,19,20)/b17-11+.
What are the key properties of tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate?
tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate has a molecular weight of 339.83 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate is sourced from PubChem (CID 174277550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).