1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

C21H18Cl2FN3O — CID 139421627

IUPAC1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCc1cc(Nc2nc(=O)cc3n2C(c2ccc(F)c(Cl)c2)CC3)c(C)cc1Cl
InChIInChI=1S/C21H18Cl2FN3O/c1-11-8-18(12(2)7-15(11)22)25-21-26-20(28)10-14-4-6-19(27(14)21)13-3-5-17(24)16(23)9-13/h3,5,7-10,19H,4,6H2,1-2H3,(H,25,26,28)
InChIKeySIOBZQFLEPEFIT-UHFFFAOYSA-N
MW418.30 g/mol
LogP5.59
Rot. Bonds3

About 1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 139421627) has the molecular formula C21H18Cl2FN3O and a molecular weight of 418.30 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID139421627
Molecular FormulaC21H18Cl2FN3O
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Name1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCc1cc(Nc2nc(=O)cc3n2C(c2ccc(F)c(Cl)c2)CC3)c(C)cc1Cl
InChIInChI=1S/C21H18Cl2FN3O/c1-11-8-18(12(2)7-15(11)22)25-21-26-20(28)10-14-4-6-19(27(14)21)13-3-5-17(24)16(23)9-13/h3,5,7-10,19H,4,6H2,1-2H3,(H,25,26,28)
InChIKeySIOBZQFLEPEFIT-UHFFFAOYSA-N
XLogP5.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.30
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-2-methylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421645
1-[(3-Chlorophenyl)methyl]-2-(2-ethylanilino)-5-fluoropyrimidin-4-one
CID 134290232
2-(4-Chloro-2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290357
2-(4-Chloro-2,5-dimethylanilino)-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290480
2-(4-Chloro-2,5-dimethylanilino)-1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290487
2-(4-Chloro-2,5-dimethylanilino)-1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290533
2-(4-Chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3-Chlorophenyl)methyl]-2-(2,3-dimethylanilino)-5-fluoropyrimidin-4-one
CID 134290665
2-(4-Chloro-2,5-dimethylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290934
2-(4-Chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290995
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one
CID 134291146
2-(4-Chloro-2,5-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291779

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The IUPAC name of 1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (CID 139421627) is 1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.
What is the SMILES notation for 1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The canonical SMILES for 1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is Cc1cc(Nc2nc(=O)cc3n2C(c2ccc(F)c(Cl)c2)CC3)c(C)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is SIOBZQFLEPEFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O/c1-11-8-18(12(2)7-15(11)22)25-21-26-20(28)10-14-4-6-19(27(14)21)13-3-5-17(24)16(23)9-13/h3,5,7-10,19H,4,6H2,1-2H3,(H,25,26,28).
What are the key properties of 1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 418.30 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethylanilino)-7-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 139421627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).