1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one

C21H20N4O2S — CID 134291364

IUPAC1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cc3sc(C)nc3cc2C)nc1=O
InChIInChI=1S/C21H20N4O2S/c1-13-9-17-19(28-14(2)22-17)10-16(13)23-21-24-20(26)18(27-3)12-25(21)11-15-7-5-4-6-8-15/h4-10,12H,11H2,1-3H3,(H,23,24,26)
InChIKeyFCRISYGDXKMNME-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.27
Rot. Bonds5

About 1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one

1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one (PubChem CID 134291364) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
PubChem CID134291364
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cc3sc(C)nc3cc2C)nc1=O
InChIInChI=1S/C21H20N4O2S/c1-13-9-17-19(28-14(2)22-17)10-16(13)23-21-24-20(26)18(27-3)12-25(21)11-15-7-5-4-6-8-15/h4-10,12H,11H2,1-3H3,(H,23,24,26)
InChIKeyFCRISYGDXKMNME-UHFFFAOYSA-N
XLogP4.27
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one (CID 134291364) is 1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccccc2)c(Nc2cc3sc(C)nc3cc2C)nc1=O.
What is the InChIKey of 1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one?
The InChIKey is FCRISYGDXKMNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-9-17-19(28-14(2)22-17)10-16(13)23-21-24-20(26)18(27-3)12-25(21)11-15-7-5-4-6-8-15/h4-10,12H,11H2,1-3H3,(H,23,24,26).
What are the key properties of 1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one?
1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one has a molecular weight of 392.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134291364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).