6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C23H21BrN6O4S2 — CID 171982982

IUPAC6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1nn2c(=O)c(C(c3ccc(Br)cc3)c3c(O)nc4sc(CCC)nn4c3=O)c(O)nc2s1
InChIInChI=1S/C23H21BrN6O4S2/c1-3-5-13-27-29-20(33)16(18(31)25-22(29)35-13)15(11-7-9-12(24)10-8-11)17-19(32)26-23-30(21(17)34)28-14(36-23)6-4-2/h7-10,15,31-32H,3-6H2,1-2H3
InChIKeyRGKVNKFWCQLQCV-UHFFFAOYSA-N
MW589.50 g/mol
LogP3.87
Rot. Bonds7

About 6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 171982982) has the molecular formula C23H21BrN6O4S2 and a molecular weight of 589.50 g/mol. Its IUPAC name is 6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID171982982
Molecular FormulaC23H21BrN6O4S2
Molecular Weight589.50 g/mol
Exact Mass588.02
IUPAC Name6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1nn2c(=O)c(C(c3ccc(Br)cc3)c3c(O)nc4sc(CCC)nn4c3=O)c(O)nc2s1
InChIInChI=1S/C23H21BrN6O4S2/c1-3-5-13-27-29-20(33)16(18(31)25-22(29)35-13)15(11-7-9-12(24)10-8-11)17-19(32)26-23-30(21(17)34)28-14(36-23)6-4-2/h7-10,15,31-32H,3-6H2,1-2H3
InChIKeyRGKVNKFWCQLQCV-UHFFFAOYSA-N
XLogP3.87
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 171982982) is 6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1nn2c(=O)c(C(c3ccc(Br)cc3)c3c(O)nc4sc(CCC)nn4c3=O)c(O)nc2s1.
What is the InChIKey of 6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is RGKVNKFWCQLQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN6O4S2/c1-3-5-13-27-29-20(33)16(18(31)25-22(29)35-13)15(11-7-9-12(24)10-8-11)17-19(32)26-23-30(21(17)34)28-14(36-23)6-4-2/h7-10,15,31-32H,3-6H2,1-2H3.
What are the key properties of 6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 589.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)-(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 171982982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).