6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione

C13H17ClN2O2S — CID 103065568

IUPAC6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(Cl)c(C2CCCC2)c(=O)n1C1CCSC1
InChIInChI=1S/C13H17ClN2O2S/c14-11-10(8-3-1-2-4-8)12(17)16(13(18)15-11)9-5-6-19-7-9/h8-9H,1-7H2,(H,15,18)
InChIKeyYYVFWMYUENJBAM-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.53
Rot. Bonds2

About 6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione

6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione (PubChem CID 103065568) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione
PubChem CID103065568
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(Cl)c(C2CCCC2)c(=O)n1C1CCSC1
InChIInChI=1S/C13H17ClN2O2S/c14-11-10(8-3-1-2-4-8)12(17)16(13(18)15-11)9-5-6-19-7-9/h8-9H,1-7H2,(H,15,18)
InChIKeyYYVFWMYUENJBAM-UHFFFAOYSA-N
XLogP2.53
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione (CID 103065568) is 6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione is O=c1[nH]c(Cl)c(C2CCCC2)c(=O)n1C1CCSC1.
What is the InChIKey of 6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is YYVFWMYUENJBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c14-11-10(8-3-1-2-4-8)12(17)16(13(18)15-11)9-5-6-19-7-9/h8-9H,1-7H2,(H,15,18).
What are the key properties of 6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione?
6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 300.81 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-cyclopentyl-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 103065568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).