5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one

C27H24Cl2FN5O3 — CID 137301312

IUPAC5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOC1=C(c2nc3c(n2C2CCC2)C(c2ccc(Cl)cc2)N(c2ccc(F)c(Cl)c2)C3=O)C=NC(OC)N1
InChIInChI=1S/C27H24Cl2FN5O3/c1-37-25-18(13-31-27(33-25)38-2)24-32-21-23(34(24)16-4-3-5-16)22(14-6-8-15(28)9-7-14)35(26(21)36)17-10-11-20(30)19(29)12-17/h6-13,16,22,27,33H,3-5H2,1-2H3
InChIKeyDTNHNTSEJSEVFL-UHFFFAOYSA-N
MW556.43 g/mol
LogP5.72
Rot. Bonds6

About 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one

5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 137301312) has the molecular formula C27H24Cl2FN5O3 and a molecular weight of 556.43 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID137301312
Molecular FormulaC27H24Cl2FN5O3
Molecular Weight556.43 g/mol
Exact Mass555.12
IUPAC Name5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOC1=C(c2nc3c(n2C2CCC2)C(c2ccc(Cl)cc2)N(c2ccc(F)c(Cl)c2)C3=O)C=NC(OC)N1
InChIInChI=1S/C27H24Cl2FN5O3/c1-37-25-18(13-31-27(33-25)38-2)24-32-21-23(34(24)16-4-3-5-16)22(14-6-8-15(28)9-7-14)35(26(21)36)17-10-11-20(30)19(29)12-17/h6-13,16,22,27,33H,3-5H2,1-2H3
InChIKeyDTNHNTSEJSEVFL-UHFFFAOYSA-N
XLogP5.72
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.43
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 123780115
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 137301305
1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108665529
5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 144749940
3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile
CID 86766986
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665550
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665477
4-(4-chlorophenyl)-2-(2,5-dihydrofuran-3-yl)-5-[3-(fluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567248
5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500197
4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(6-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567305
(4R)-4-(4-chlorophenyl)-2-(2,5-dihydrofuran-3-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567782
3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567571

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one (CID 137301312) is 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one is COC1=C(c2nc3c(n2C2CCC2)C(c2ccc(Cl)cc2)N(c2ccc(F)c(Cl)c2)C3=O)C=NC(OC)N1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is DTNHNTSEJSEVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FN5O3/c1-37-25-18(13-31-27(33-25)38-2)24-32-21-23(34(24)16-4-3-5-16)22(14-6-8-15(28)9-7-14)35(26(21)36)17-10-11-20(30)19(29)12-17/h6-13,16,22,27,33H,3-5H2,1-2H3.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?
5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 556.43 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-cyclobutyl-2-(2,6-dimethoxy-1,2-dihydropyrimidin-5-yl)-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 137301312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).