tert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate

C15H23IN6O2 — CID 139514651

IUPACtert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILES[H]/N=C(\I)c1c(N)ncnc1N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23IN6O2/c1-15(2,3)24-14(23)22-6-4-5-9(7-22)21-13-10(11(16)17)12(18)19-8-20-13/h8-9,17H,4-7H2,1-3H3,(H3,18,19,20,21)/b17-11-/t9-/m1/s1
InChIKeyHLIVULYECIGRKR-IYKHAPDZSA-N
MW446.29 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 139514651) has the molecular formula C15H23IN6O2 and a molecular weight of 446.29 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID139514651
Molecular FormulaC15H23IN6O2
Molecular Weight446.29 g/mol
Exact Mass446.09
IUPAC Nametert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILES[H]/N=C(\I)c1c(N)ncnc1N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23IN6O2/c1-15(2,3)24-14(23)22-6-4-5-9(7-22)21-13-10(11(16)17)12(18)19-8-20-13/h8-9,17H,4-7H2,1-3H3,(H3,18,19,20,21)/b17-11-/t9-/m1/s1
InChIKeyHLIVULYECIGRKR-IYKHAPDZSA-N
XLogP2.63
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate (CID 139514651) is tert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate is [H]/N=C(\I)c1c(N)ncnc1N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is HLIVULYECIGRKR-IYKHAPDZSA-N. The full InChI is InChI=1S/C15H23IN6O2/c1-15(2,3)24-14(23)22-6-4-5-9(7-22)21-13-10(11(16)17)12(18)19-8-20-13/h8-9,17H,4-7H2,1-3H3,(H3,18,19,20,21)/b17-11-/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 446.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 139514651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).