1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one

C26H22N4O2S — CID 146718136

IUPAC1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one
SMILESNc1nc(Cc2ccc(C(=O)CCc3ccco3)cc2)cc(Cc2ccc3ncsc3c2)n1
InChIInChI=1S/C26H22N4O2S/c27-26-29-20(15-21(30-26)13-18-5-9-23-25(14-18)33-16-28-23)12-17-3-6-19(7-4-17)24(31)10-8-22-2-1-11-32-22/h1-7,9,11,14-16H,8,10,12-13H2,(H2,27,29,30)
InChIKeyREJGBILQNWZZLD-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.26
Rot. Bonds8

About 1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one

1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one (PubChem CID 146718136) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one
PubChem CID146718136
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one
SMILESNc1nc(Cc2ccc(C(=O)CCc3ccco3)cc2)cc(Cc2ccc3ncsc3c2)n1
InChIInChI=1S/C26H22N4O2S/c27-26-29-20(15-21(30-26)13-18-5-9-23-25(14-18)33-16-28-23)12-17-3-6-19(7-4-17)24(31)10-8-22-2-1-11-32-22/h1-7,9,11,14-16H,8,10,12-13H2,(H2,27,29,30)
InChIKeyREJGBILQNWZZLD-UHFFFAOYSA-N
XLogP5.26
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one?
The IUPAC name of 1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one (CID 146718136) is 1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one?
The canonical SMILES for 1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one is Nc1nc(Cc2ccc(C(=O)CCc3ccco3)cc2)cc(Cc2ccc3ncsc3c2)n1.
What is the InChIKey of 1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one?
The InChIKey is REJGBILQNWZZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c27-26-29-20(15-21(30-26)13-18-5-9-23-25(14-18)33-16-28-23)12-17-3-6-19(7-4-17)24(31)10-8-22-2-1-11-32-22/h1-7,9,11,14-16H,8,10,12-13H2,(H2,27,29,30).
What are the key properties of 1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one?
1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one has a molecular weight of 454.56 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-amino-6-(1,3-benzothiazol-6-ylmethyl)pyrimidin-4-yl]methyl]phenyl]-3-(furan-2-yl)propan-1-one is sourced from PubChem (CID 146718136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).