4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine

C13H16ClIN2S — CID 113390294

IUPAC4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine
SMILESClc1nc(C2CCCS2)nc(C2CCCC2)c1I
InChIInChI=1S/C13H16ClIN2S/c14-12-10(15)11(8-4-1-2-5-8)16-13(17-12)9-6-3-7-18-9/h8-9H,1-7H2
InChIKeyWOGXAKRRXYDAJY-UHFFFAOYSA-N
MW394.71 g/mol
LogP4.96
Rot. Bonds2

About 4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine

4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine (PubChem CID 113390294) has the molecular formula C13H16ClIN2S and a molecular weight of 394.71 g/mol. Its IUPAC name is 4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine
PubChem CID113390294
Molecular FormulaC13H16ClIN2S
Molecular Weight394.71 g/mol
Exact Mass393.98
IUPAC Name4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine
SMILESClc1nc(C2CCCS2)nc(C2CCCC2)c1I
InChIInChI=1S/C13H16ClIN2S/c14-12-10(15)11(8-4-1-2-5-8)16-13(17-12)9-6-3-7-18-9/h8-9H,1-7H2
InChIKeyWOGXAKRRXYDAJY-UHFFFAOYSA-N
XLogP4.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.71
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine
CID 80622520
4-chloro-5-iodo-6-(methoxymethyl)-2-(thiolan-2-yl)pyrimidine
CID 80622750
6-cyclopropyl-5-iodo-N-propyl-2-(thiolan-2-yl)pyrimidin-4-amine
CID 80638585
4-chloro-5-iodo-2-(thian-2-yl)pyrimidine
CID 80623104
2-(2-bicyclo[2.2.1]heptanyl)-4-chloro-6-cyclopropyl-5-iodopyrimidine
CID 113383404
4-cyclohexyl-6-(thian-2-yl)-1,3,5-triazin-2-amine
CID 80636937
4-chloro-6-cyclopropyl-2-(thiolan-2-yl)pyrimidine
CID 80621568
4-chloro-6-cyclopentyl-5-iodo-2-pyrimidin-2-ylpyrimidine
CID 113390292
5-bromo-4-chloro-6-ethyl-2-(thian-2-yl)pyrimidine
CID 80622284
5-bromo-4-chloro-2-(thian-2-yl)pyrimidine
CID 80622982
4-(4-chloro-6-cyclopentyl-5-iodopyrimidin-2-yl)phenol
CID 136730066
4-chloro-6-cyclopentyl-2-(1-ethoxyethyl)-5-iodopyrimidine
CID 113390284

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine?
The IUPAC name of 4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine (CID 113390294) is 4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine.
What is the SMILES notation for 4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine?
The canonical SMILES for 4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine is Clc1nc(C2CCCS2)nc(C2CCCC2)c1I.
What is the InChIKey of 4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine?
The InChIKey is WOGXAKRRXYDAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2S/c14-12-10(15)11(8-4-1-2-5-8)16-13(17-12)9-6-3-7-18-9/h8-9H,1-7H2.
What are the key properties of 4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine?
4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine has a molecular weight of 394.71 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-cyclopentyl-5-iodo-2-(thiolan-2-yl)pyrimidine is sourced from PubChem (CID 113390294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).