1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one

C21H21ClN4O2S — CID 134290626

IUPAC1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one
SMILESCc1ccc(N2CCCS2=O)cc1Nc1nc(=O)c(Cl)cn1Cc1ccccc1
InChIInChI=1S/C21H21ClN4O2S/c1-15-8-9-17(26-10-5-11-29(26)28)12-19(15)23-21-24-20(27)18(22)14-25(21)13-16-6-3-2-4-7-16/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,23,24,27)
InChIKeyHPKFDPKTGVYQBL-UHFFFAOYSA-N
MW428.95 g/mol
LogP3.87
Rot. Bonds5

About 1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one

1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one (PubChem CID 134290626) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one
PubChem CID134290626
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one
SMILESCc1ccc(N2CCCS2=O)cc1Nc1nc(=O)c(Cl)cn1Cc1ccccc1
InChIInChI=1S/C21H21ClN4O2S/c1-15-8-9-17(26-10-5-11-29(26)28)12-19(15)23-21-24-20(27)18(22)14-25(21)13-16-6-3-2-4-7-16/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,23,24,27)
InChIKeyHPKFDPKTGVYQBL-UHFFFAOYSA-N
XLogP3.87
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one?
The IUPAC name of 1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one (CID 134290626) is 1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one is Cc1ccc(N2CCCS2=O)cc1Nc1nc(=O)c(Cl)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one?
The InChIKey is HPKFDPKTGVYQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-15-8-9-17(26-10-5-11-29(26)28)12-19(15)23-21-24-20(27)18(22)14-25(21)13-16-6-3-2-4-7-16/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,23,24,27).
What are the key properties of 1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one?
1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one has a molecular weight of 428.95 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134290626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).