3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione

C25H27N5O3 — CID 11212981

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccccc4)[nH]c3c2=O)CC1
InChIInChI=1S/C25H27N5O3/c1-33-22-10-6-5-9-21(22)29-14-11-28(12-15-29)13-16-30-24(31)23-20(27-25(30)32)17-19(26-23)18-7-3-2-4-8-18/h2-10,17,26H,11-16H2,1H3,(H,27,32)
InChIKeyIRACCOKHRSONQL-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.52
Rot. Bonds6

About 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11212981) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11212981
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccccc4)[nH]c3c2=O)CC1
InChIInChI=1S/C25H27N5O3/c1-33-22-10-6-5-9-21(22)29-14-11-28(12-15-29)13-16-30-24(31)23-20(27-25(30)32)17-19(26-23)18-7-3-2-4-8-18/h2-10,17,26H,11-16H2,1H3,(H,27,32)
InChIKeyIRACCOKHRSONQL-UHFFFAOYSA-N
XLogP2.52
TPSA86.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11212981) is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione is COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccccc4)[nH]c3c2=O)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is IRACCOKHRSONQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-33-22-10-6-5-9-21(22)29-14-11-28(12-15-29)13-16-30-24(31)23-20(27-25(30)32)17-19(26-23)18-7-3-2-4-8-18/h2-10,17,26H,11-16H2,1H3,(H,27,32).
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 445.52 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11212981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).