2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine

C13H20IN3 — CID 80611090

IUPAC2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(C2CCCCCCC2)ncc1I
InChIInChI=1S/C13H20IN3/c1-15-13-11(14)9-16-12(17-13)10-7-5-3-2-4-6-8-10/h9-10H,2-8H2,1H3,(H,15,16,17)
InChIKeySQDLKMOSQGCQFL-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.95
Rot. Bonds2

About 2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine

2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine (PubChem CID 80611090) has the molecular formula C13H20IN3 and a molecular weight of 345.23 g/mol. Its IUPAC name is 2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine
PubChem CID80611090
Molecular FormulaC13H20IN3
Molecular Weight345.23 g/mol
Exact Mass345.07
IUPAC Name2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(C2CCCCCCC2)ncc1I
InChIInChI=1S/C13H20IN3/c1-15-13-11(14)9-16-12(17-13)10-7-5-3-2-4-6-8-10/h9-10H,2-8H2,1H3,(H,15,16,17)
InChIKeySQDLKMOSQGCQFL-UHFFFAOYSA-N
XLogP3.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-N-methyl-2-(oxan-4-yl)pyrimidin-4-amine
CID 66301879
2-(4-ethylcyclohexyl)-5-iodo-N-methylpyrimidin-4-amine
CID 66302905
2-(3-ethylcyclohexyl)-5-iodo-N-methylpyrimidin-4-amine
CID 66302086
2-cyclopentyl-5-iodo-N-propylpyrimidin-4-amine
CID 66303133
2-(2,3-dihydro-1H-inden-2-yl)-5-iodo-N-methylpyrimidin-4-amine
CID 66304538
2-cyclopentyl-5-iodopyrimidin-4-amine
CID 66303504
6-tert-butyl-2-cycloheptyl-5-iodo-N-methylpyrimidin-4-amine
CID 66298619
N-ethyl-5-iodo-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine
CID 66303935
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-N-methylpyrimidin-4-amine
CID 79088263
2-cyclohexyl-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 55044530
5-bromo-N-methyl-2-(3-methylcyclohexyl)pyrimidin-4-amine
CID 66301834
5-bromo-2-cyclohexyl-N-methyl-6-phenylpyrimidin-4-amine
CID 66294532

Frequently Asked Questions

What is the IUPAC name of 2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine?
The IUPAC name of 2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine (CID 80611090) is 2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine is CNc1nc(C2CCCCCCC2)ncc1I.
What is the InChIKey of 2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine?
The InChIKey is SQDLKMOSQGCQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3/c1-15-13-11(14)9-16-12(17-13)10-7-5-3-2-4-6-8-10/h9-10H,2-8H2,1H3,(H,15,16,17).
What are the key properties of 2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine?
2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine has a molecular weight of 345.23 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyl-5-iodo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 80611090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).