6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione

C20H15ClN4O5 — CID 51361338

IUPAC6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n(-c3cc(Cl)c([N+](=O)[O-])cc3O)cc2n(C)c1=O
InChIInChI=1S/C20H15ClN4O5/c1-22-15-10-24(14-8-12(21)13(25(29)30)9-16(14)26)18(11-6-4-3-5-7-11)17(15)19(27)23(2)20(22)28/h3-10,26H,1-2H3
InChIKeyKFDWJOIUUXZECO-UHFFFAOYSA-N
MW426.82 g/mol
LogP2.96
Rot. Bonds3

About 6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione

6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 51361338) has the molecular formula C20H15ClN4O5 and a molecular weight of 426.82 g/mol. Its IUPAC name is 6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID51361338
Molecular FormulaC20H15ClN4O5
Molecular Weight426.82 g/mol
Exact Mass426.07
IUPAC Name6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n(-c3cc(Cl)c([N+](=O)[O-])cc3O)cc2n(C)c1=O
InChIInChI=1S/C20H15ClN4O5/c1-22-15-10-24(14-8-12(21)13(25(29)30)9-16(14)26)18(11-6-4-3-5-7-11)17(15)19(27)23(2)20(22)28/h3-10,26H,1-2H3
InChIKeyKFDWJOIUUXZECO-UHFFFAOYSA-N
XLogP2.96
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-hydroxyphenyl)-1,3-dimethyl-5-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 2913082
6-(5-Chloro-2-hydroxyphenyl)-5-(2-chlorophenyl)-1,3-dimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-D]pyrimidine-2,4-dione
CID 16013301
6-(2-hydroxy-5-nitrophenyl)-1,3-dimethyl-5-phenyl-1Hpyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 46904977
5-(4-Tert-butylphenyl)-6-(5-chloro-2-hydroxyphenyl)-1,3-dimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-D]pyrimidine-2,4-dione
CID 20104865
6-(5-Chloro-2-hydroxyphenyl)-1,3-dimethyl-5-(3-methylphenyl)-1H,2H,3H,4H,6H-pyrrolo[3,4-D]pyrimidine-2,4-dione
CID 20104850
6-(2-Hydroxy-5-methylphenyl)-1,3-dimethyl-5-(3-nitrophenyl)-1H,2H,3H,4H,6H-pyrrolo[3,4-D]pyrimidine-2,4-dione
CID 20105036
5-(4-chlorophenyl)-6-(2-hydroxyphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 5297130
5-(2-chlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 16765711
6-(5-Chloro-2-hydroxyphenyl)-1,3-dimethyl-5-phenyl-1H,2H,3H,4H,6H-pyrrolo[3,4-D]pyrimidine-2,4-dione
CID 20104814
5-(2-Chlorophenyl)-6-(2-hydroxyphenyl)-1,3-dimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-D]pyrimidine-2,4-dione
CID 20104932
5-(2,4-dichlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 4971221
5-(2-Chlorophenyl)-6-(2-hydroxy-5-methylphenyl)-1,3-dimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-D]pyrimidine-2,4-dione
CID 20104974

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 51361338) is 6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccccc3)n(-c3cc(Cl)c([N+](=O)[O-])cc3O)cc2n(C)c1=O.
What is the InChIKey of 6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is KFDWJOIUUXZECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O5/c1-22-15-10-24(14-8-12(21)13(25(29)30)9-16(14)26)18(11-6-4-3-5-7-11)17(15)19(27)23(2)20(22)28/h3-10,26H,1-2H3.
What are the key properties of 6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 426.82 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-hydroxy-4-nitrophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 51361338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).