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

C14H12BrClN2O2S — CID 103065579

IUPAC5-(3-bromophenyl)-6-chloro-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(Cl)c(-c2cccc(Br)c2)c(=O)n1C1CCSC1
InChIInChI=1S/C14H12BrClN2O2S/c15-9-3-1-2-8(6-9)11-12(16)17-14(20)18(13(11)19)10-4-5-21-7-10/h1-3,6,10H,4-5,7H2,(H,17,20)
InChIKeyRXCISQSFSHDVHD-UHFFFAOYSA-N
MW387.69 g/mol
LogP3.30
Rot. Bonds2

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

5-(3-bromophenyl)-6-chloro-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione (PubChem CID 103065579) has the molecular formula C14H12BrClN2O2S and a molecular weight of 387.69 g/mol. Its IUPAC name is 5-(3-bromophenyl)-6-chloro-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-6-chloro-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione
PubChem CID103065579
Molecular FormulaC14H12BrClN2O2S
Molecular Weight387.69 g/mol
Exact Mass385.95
IUPAC Name5-(3-bromophenyl)-6-chloro-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(Cl)c(-c2cccc(Br)c2)c(=O)n1C1CCSC1
InChIInChI=1S/C14H12BrClN2O2S/c15-9-3-1-2-8(6-9)11-12(16)17-14(20)18(13(11)19)10-4-5-21-7-10/h1-3,6,10H,4-5,7H2,(H,17,20)
InChIKeyRXCISQSFSHDVHD-UHFFFAOYSA-N
XLogP3.30
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.69
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-6-chloro-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(3-bromophenyl)-6-chloro-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione (CID 103065579) is 5-(3-bromophenyl)-6-chloro-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-bromophenyl)-6-chloro-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(3-bromophenyl)-6-chloro-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione is O=c1[nH]c(Cl)c(-c2cccc(Br)c2)c(=O)n1C1CCSC1.
What is the InChIKey of 5-(3-bromophenyl)-6-chloro-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is RXCISQSFSHDVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2S/c15-9-3-1-2-8(6-9)11-12(16)17-14(20)18(13(11)19)10-4-5-21-7-10/h1-3,6,10H,4-5,7H2,(H,17,20).
What are the key properties of 5-(3-bromophenyl)-6-chloro-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione?
5-(3-bromophenyl)-6-chloro-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 387.69 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-6-chloro-3-(thiolan-3-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 103065579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).