1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

C22H19FN4OS — CID 139421507

IUPAC1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCc1nc2cc(C)c(Nc3nc(=O)cc4n3C(c3ccc(F)cc3)CC4)cc2s1
InChIInChI=1S/C22H19FN4OS/c1-12-9-18-20(29-13(2)24-18)11-17(12)25-22-26-21(28)10-16-7-8-19(27(16)22)14-3-5-15(23)6-4-14/h3-6,9-11,19H,7-8H2,1-2H3,(H,25,26,28)
InChIKeyQISIDNNDOQIBGY-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.89
Rot. Bonds3

About 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 139421507) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

Compound Name1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID139421507
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCc1nc2cc(C)c(Nc3nc(=O)cc4n3C(c3ccc(F)cc3)CC4)cc2s1
InChIInChI=1S/C22H19FN4OS/c1-12-9-18-20(29-13(2)24-18)11-17(12)25-22-26-21(28)10-16-7-8-19(27(16)22)14-3-5-15(23)6-4-14/h3-6,9-11,19H,7-8H2,1-2H3,(H,25,26,28)
InChIKeyQISIDNNDOQIBGY-UHFFFAOYSA-N
XLogP4.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The IUPAC name of 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (CID 139421507) is 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.
What is the SMILES notation for 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The canonical SMILES for 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is Cc1nc2cc(C)c(Nc3nc(=O)cc4n3C(c3ccc(F)cc3)CC4)cc2s1.
What is the InChIKey of 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is QISIDNNDOQIBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c1-12-9-18-20(29-13(2)24-18)11-17(12)25-22-26-21(28)10-16-7-8-19(27(16)22)14-3-5-15(23)6-4-14/h3-6,9-11,19H,7-8H2,1-2H3,(H,25,26,28).
What are the key properties of 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 406.49 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 139421507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).