3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine

C17H19IN4 — CID 130916033

IUPAC3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine
SMILESIc1cncnc1NC1C2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C17H19IN4/c18-15-7-19-11-20-17(15)21-16-13-6-14(16)10-22(9-13)8-12-4-2-1-3-5-12/h1-5,7,11,13-14,16H,6,8-10H2,(H,19,20,21)
InChIKeyOXXIUTVORLWDMY-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.01
Rot. Bonds4

About 3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine

3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine (PubChem CID 130916033) has the molecular formula C17H19IN4 and a molecular weight of 406.27 g/mol. Its IUPAC name is 3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine.

Molecular Properties

Compound Name3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine
PubChem CID130916033
Molecular FormulaC17H19IN4
Molecular Weight406.27 g/mol
Exact Mass406.07
IUPAC Name3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine
SMILESIc1cncnc1NC1C2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C17H19IN4/c18-15-7-19-11-20-17(15)21-16-13-6-14(16)10-22(9-13)8-12-4-2-1-3-5-12/h1-5,7,11,13-14,16H,6,8-10H2,(H,19,20,21)
InChIKeyOXXIUTVORLWDMY-UHFFFAOYSA-N
XLogP3.01
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine
CID 131003074
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
N-(1-benzylpiperidin-3-yl)-5-chloropyrimidin-4-amine
CID 105369461
N-(1-benzylpiperidin-3-yl)-5-bromopyrimidin-4-amine
CID 66342377
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine
CID 56867841
3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
CID 154704150
N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 146140584
1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea
CID 130874660
1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea
CID 130943422
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine?
The IUPAC name of 3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine (CID 130916033) is 3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine.
What is the SMILES notation for 3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine?
The canonical SMILES for 3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine is Ic1cncnc1NC1C2CC1CN(Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine?
The InChIKey is OXXIUTVORLWDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN4/c18-15-7-19-11-20-17(15)21-16-13-6-14(16)10-22(9-13)8-12-4-2-1-3-5-12/h1-5,7,11,13-14,16H,6,8-10H2,(H,19,20,21).
What are the key properties of 3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine?
3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine has a molecular weight of 406.27 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine is sourced from PubChem (CID 130916033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).