5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine

C9H12IN3S — CID 130655835

IUPAC5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine
SMILESCC1SCCC1Nc1ncncc1I
InChIInChI=1S/C9H12IN3S/c1-6-8(2-3-14-6)13-9-7(10)4-11-5-12-9/h4-6,8H,2-3H2,1H3,(H,11,12,13)
InChIKeyPCXSEIVPDUJGMZ-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.39
Rot. Bonds2

About 5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine

5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine (PubChem CID 130655835) has the molecular formula C9H12IN3S and a molecular weight of 321.19 g/mol. Its IUPAC name is 5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine
PubChem CID130655835
Molecular FormulaC9H12IN3S
Molecular Weight321.19 g/mol
Exact Mass320.98
IUPAC Name5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine
SMILESCC1SCCC1Nc1ncncc1I
InChIInChI=1S/C9H12IN3S/c1-6-8(2-3-14-6)13-9-7(10)4-11-5-12-9/h4-6,8H,2-3H2,1H3,(H,11,12,13)
InChIKeyPCXSEIVPDUJGMZ-UHFFFAOYSA-N
XLogP2.39
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.39
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

5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine
CID 130710649
N-(1,3-dimethylpiperidin-4-yl)-5-iodopyrimidin-4-amine
CID 114504858
4-N-(5-iodopyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine
CID 79110333
N-(2-ethylcyclohexyl)-5-iodopyrimidin-4-amine
CID 66343239
5-iodo-N-(3-methylcyclohexyl)pyrimidin-4-amine
CID 65417799
[2-[(5-iodopyrimidin-4-yl)amino]cyclopentyl]methanol
CID 106361969
5-iodo-N-[(3-methylcyclopentyl)methyl]pyrimidin-4-amine
CID 107414024
4-N-(5-iodopyrimidin-4-yl)cyclohexane-1,4-diamine
CID 66341197
5-bromo-3-fluoro-N-(2-methylthiolan-3-yl)pyridin-2-amine
CID 130906061
N-(5-iodopyrimidin-4-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 66341278
N-(4-ethylcyclohexyl)-5-iodopyrimidin-4-amine
CID 66339901
N-(1-cyclopentylethyl)-5-iodopyrimidin-4-amine
CID 66341039

Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine (CID 130655835) is 5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine is CC1SCCC1Nc1ncncc1I.
What is the InChIKey of 5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine?
The InChIKey is PCXSEIVPDUJGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3S/c1-6-8(2-3-14-6)13-9-7(10)4-11-5-12-9/h4-6,8H,2-3H2,1H3,(H,11,12,13).
What are the key properties of 5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine?
5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine has a molecular weight of 321.19 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 130655835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).