5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

C18H20BrN3O3 — CID 20894917

IUPAC5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCCC(CO)n1cc2c(c1-c1cccc(Br)c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20BrN3O3/c1-4-13(10-23)22-9-14-15(17(24)21(3)18(25)20(14)2)16(22)11-6-5-7-12(19)8-11/h5-9,13,23H,4,10H2,1-3H3
InChIKeySWIIAGHEDCZNLC-UHFFFAOYSA-N
MW406.28 g/mol
LogP2.41
Rot. Bonds4

About 5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 20894917) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is 5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID20894917
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCCC(CO)n1cc2c(c1-c1cccc(Br)c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20BrN3O3/c1-4-13(10-23)22-9-14-15(17(24)21(3)18(25)20(14)2)16(22)11-6-5-7-12(19)8-11/h5-9,13,23H,4,10H2,1-3H3
InChIKeySWIIAGHEDCZNLC-UHFFFAOYSA-N
XLogP2.41
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate
CID 16761622
5-(3-bromophenyl)-1,3-dimethyl-6-phenacylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 20894933
5-(3-bromophenyl)-1,3-dimethyl-6-quinolin-8-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 20894920
6-ethyl-1,3-dimethyl-5-(3-methylphenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 663566
5-(4-bromophenyl)-1,3-dimethyl-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 92678518
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
1,3,6-trimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 753688
5-[(3-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one
CID 62300264
6-(2,4-dimethylphenyl)-1,3-dimethyl-5-(3-methylphenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2009447
6-(4-amino-3,5-dibromophenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 5299501
1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2047685
5-(4-bromophenyl)-6-(2-ethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 5297149

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 20894917) is 5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is CCC(CO)n1cc2c(c1-c1cccc(Br)c1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is SWIIAGHEDCZNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-4-13(10-23)22-9-14-15(17(24)21(3)18(25)20(14)2)16(22)11-6-5-7-12(19)8-11/h5-9,13,23H,4,10H2,1-3H3.
What are the key properties of 5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 406.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-6-(1-hydroxybutan-2-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 20894917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).