5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

C22H20ClN3O2 — CID 1252213

IUPAC5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc(Cl)cc3)n(CCc3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C22H20ClN3O2/c1-24-18-14-26(13-12-15-6-4-3-5-7-15)20(16-8-10-17(23)11-9-16)19(18)21(27)25(2)22(24)28/h3-11,14H,12-13H2,1-2H3
InChIKeyMYPACKVXASKRSK-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.60
Rot. Bonds4

About 5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 1252213) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID1252213
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc(Cl)cc3)n(CCc3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C22H20ClN3O2/c1-24-18-14-26(13-12-15-6-4-3-5-7-15)20(16-8-10-17(23)11-9-16)19(18)21(27)25(2)22(24)28/h3-11,14H,12-13H2,1-2H3
InChIKeyMYPACKVXASKRSK-UHFFFAOYSA-N
XLogP3.60
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

Bta-9881
CID 70807574
3-methyl-1-(2-methylpropyl)-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 5282550
2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one
CID 5307944
3-Methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10066275
1,3-dimethyl-5-(3-methylphenyl)-6-(propan-2-yl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 663643
6-(2-hydroxyethyl)-1,3-dimethyl-5-(3-methylphenyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664394
1,3-dimethyl-5-phenyl-6-(pyridin-2-ylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664477
1,3-dimethyl-5-(4-methylphenyl)-6-(pyridin-2-ylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664496
6-Benzyl-1,3-dimethyl-5-p-tolyl-1,6-dihydro-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 1992652
2-(4-Chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 11395186
2-(4-Chlorophenyl)-3-(4-fluorobenzoyl)-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 59025971
2-[5-(4-Acetyl-piperazin-1-yl)-pyridin-3-yl]-5-chloro-3,3-dimethyl-2,3-dihydro-isoindol-1-one
CID 86686014

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 1252213) is 5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(CCc3ccccc3)cc2n(C)c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is MYPACKVXASKRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-24-18-14-26(13-12-15-6-4-3-5-7-15)20(16-8-10-17(23)11-9-16)19(18)21(27)25(2)22(24)28/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 393.87 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1,3-dimethyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 1252213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).