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

C23H22N4O2S — CID 139421367

IUPAC1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-methoxy-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCOc1c2n(c(Nc3cc4sc(C)nc4cc3C)nc1=O)C(c1ccccc1)CC2
InChIInChI=1S/C23H22N4O2S/c1-13-11-17-20(30-14(2)24-17)12-16(13)25-23-26-22(28)21(29-3)19-10-9-18(27(19)23)15-7-5-4-6-8-15/h4-8,11-12,18H,9-10H2,1-3H3,(H,25,26,28)
InChIKeyZQQJQZWYXKKZSY-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.76
Rot. Bonds4

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

1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-methoxy-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 139421367) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-methoxy-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

Compound Name1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-methoxy-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID139421367
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-methoxy-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCOc1c2n(c(Nc3cc4sc(C)nc4cc3C)nc1=O)C(c1ccccc1)CC2
InChIInChI=1S/C23H22N4O2S/c1-13-11-17-20(30-14(2)24-17)12-16(13)25-23-26-22(28)21(29-3)19-10-9-18(27(19)23)15-7-5-4-6-8-15/h4-8,11-12,18H,9-10H2,1-3H3,(H,25,26,28)
InChIKeyZQQJQZWYXKKZSY-UHFFFAOYSA-N
XLogP4.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
CID 134291364
1-(4-methoxy-2,5-dimethylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421362
3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one
CID 145412302
1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421509
7-(3,5-difluorophenyl)-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421693
1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
CID 134291028
3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one
CID 145412295
6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one
CID 163220074
6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one
CID 166305663
2-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 90280981
(3R)-3-hydroxy-N-(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
CID 95601514
1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421384

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-methoxy-7-phenyl-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]-4-methoxy-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (CID 139421367) is 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-methoxy-7-phenyl-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]-4-methoxy-7-phenyl-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]-4-methoxy-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is COc1c2n(c(Nc3cc4sc(C)nc4cc3C)nc1=O)C(c1ccccc1)CC2.
What is the InChIKey of 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-methoxy-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is ZQQJQZWYXKKZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-13-11-17-20(30-14(2)24-17)12-16(13)25-23-26-22(28)21(29-3)19-10-9-18(27(19)23)15-7-5-4-6-8-15/h4-8,11-12,18H,9-10H2,1-3H3,(H,25,26,28).
What are the key properties of 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-methoxy-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-methoxy-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 418.52 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-methoxy-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 139421367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).