6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione

C23H22N4O6 — CID 41008261

IUPAC6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n([C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2n(C)c1=O
InChIInChI=1S/C23H22N4O6/c1-24-17-12-26(18(13-28)21(29)15-8-10-16(11-9-15)27(32)33)20(14-6-4-3-5-7-14)19(17)22(30)25(2)23(24)31/h3-12,18,21,28-29H,13H2,1-2H3/t18-,21-/m1/s1
InChIKeyWFXHFGYKEVRFRN-WIYYLYMNSA-N
MW450.45 g/mol
LogP1.88
Rot. Bonds6

About 6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione

6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 41008261) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID41008261
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n([C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2n(C)c1=O
InChIInChI=1S/C23H22N4O6/c1-24-17-12-26(18(13-28)21(29)15-8-10-16(11-9-15)27(32)33)20(14-6-4-3-5-7-14)19(17)22(30)25(2)23(24)31/h3-12,18,21,28-29H,13H2,1-2H3/t18-,21-/m1/s1
InChIKeyWFXHFGYKEVRFRN-WIYYLYMNSA-N
XLogP1.88
TPSA132.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2047685
(1R,2S,6S,7R)-4-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98231864
4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid
CID 1204961
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 154716998
6-(2-amino-5-nitrophenyl)-5-(2-bromophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 46262837
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
6-(2-aminophenyl)-5-(2-bromo-5-nitrophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 4893146
2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 4895134
(1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 101391114
5-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-ethyl-1,3,5-thiadiazinane-2-thione
CID 102013052

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 41008261) is 6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccccc3)n([C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2n(C)c1=O.
What is the InChIKey of 6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is WFXHFGYKEVRFRN-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-24-17-12-26(18(13-28)21(29)15-8-10-16(11-9-15)27(32)33)20(14-6-4-3-5-7-14)19(17)22(30)25(2)23(24)31/h3-12,18,21,28-29H,13H2,1-2H3/t18-,21-/m1/s1.
What are the key properties of 6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 450.45 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 41008261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).