6-chloro-3-(2-methylsulfanylphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione

C14H15ClN2O2S — CID 107647398

IUPAC6-chloro-3-(2-methylsulfanylphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCSc1ccccc1-n1c(=O)[nH]c(Cl)c(C(C)C)c1=O
InChIInChI=1S/C14H15ClN2O2S/c1-8(2)11-12(15)16-14(19)17(13(11)18)9-6-4-5-7-10(9)20-3/h4-8H,1-3H3,(H,16,19)
InChIKeyBTUUUJRFLVWYOL-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.02
Rot. Bonds3

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

6-chloro-3-(2-methylsulfanylphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 107647398) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 6-chloro-3-(2-methylsulfanylphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-(2-methylsulfanylphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID107647398
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name6-chloro-3-(2-methylsulfanylphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCSc1ccccc1-n1c(=O)[nH]c(Cl)c(C(C)C)c1=O
InChIInChI=1S/C14H15ClN2O2S/c1-8(2)11-12(15)16-14(19)17(13(11)18)9-6-4-5-7-10(9)20-3/h4-8H,1-3H3,(H,16,19)
InChIKeyBTUUUJRFLVWYOL-UHFFFAOYSA-N
XLogP3.02
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-methylsulfanylphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-3-(2-methylsulfanylphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione (CID 107647398) is 6-chloro-3-(2-methylsulfanylphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-3-(2-methylsulfanylphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-3-(2-methylsulfanylphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione is CSc1ccccc1-n1c(=O)[nH]c(Cl)c(C(C)C)c1=O.
What is the InChIKey of 6-chloro-3-(2-methylsulfanylphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is BTUUUJRFLVWYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-8(2)11-12(15)16-14(19)17(13(11)18)9-6-4-5-7-10(9)20-3/h4-8H,1-3H3,(H,16,19).
What are the key properties of 6-chloro-3-(2-methylsulfanylphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
6-chloro-3-(2-methylsulfanylphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 310.81 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-methylsulfanylphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 107647398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).