2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane

C13H19IN4 — CID 155357699

IUPAC2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane
SMILESCN1CCC2(CC1)CN(c1ncc(CI)cn1)C2
InChIInChI=1S/C13H19IN4/c1-17-4-2-13(3-5-17)9-18(10-13)12-15-7-11(6-14)8-16-12/h7-8H,2-6,9-10H2,1H3
InChIKeyBXCISNNDHHXWNN-UHFFFAOYSA-N
MW358.23 g/mol
LogP1.94
Rot. Bonds2

About 2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane

2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane (PubChem CID 155357699) has the molecular formula C13H19IN4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane
PubChem CID155357699
Molecular FormulaC13H19IN4
Molecular Weight358.23 g/mol
Exact Mass358.07
IUPAC Name2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane
SMILESCN1CCC2(CC1)CN(c1ncc(CI)cn1)C2
InChIInChI=1S/C13H19IN4/c1-17-4-2-13(3-5-17)9-18(10-13)12-15-7-11(6-14)8-16-12/h7-8H,2-6,9-10H2,1H3
InChIKeyBXCISNNDHHXWNN-UHFFFAOYSA-N
XLogP1.94
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane?
The IUPAC name of 2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane (CID 155357699) is 2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for 2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for 2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane is CN1CCC2(CC1)CN(c1ncc(CI)cn1)C2.
What is the InChIKey of 2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane?
The InChIKey is BXCISNNDHHXWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN4/c1-17-4-2-13(3-5-17)9-18(10-13)12-15-7-11(6-14)8-16-12/h7-8H,2-6,9-10H2,1H3.
What are the key properties of 2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane?
2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane has a molecular weight of 358.23 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(iodomethyl)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 155357699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).