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

C25H26ClN5O3 — CID 11179094

IUPAC6-(2-chlorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccccc4Cl)[nH]c3c2=O)CC1
InChIInChI=1S/C25H26ClN5O3/c1-34-22-9-5-4-8-21(22)30-13-10-29(11-14-30)12-15-31-24(32)23-20(28-25(31)33)16-19(27-23)17-6-2-3-7-18(17)26/h2-9,16,27H,10-15H2,1H3,(H,28,33)
InChIKeyHBDNHWVEDVQHEJ-UHFFFAOYSA-N
MW479.97 g/mol
LogP3.17
Rot. Bonds6

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

6-(2-chlorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11179094) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11179094
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name6-(2-chlorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccccc4Cl)[nH]c3c2=O)CC1
InChIInChI=1S/C25H26ClN5O3/c1-34-22-9-5-4-8-21(22)30-13-10-29(11-14-30)12-15-31-24(32)23-20(28-25(31)33)16-19(27-23)17-6-2-3-7-18(17)26/h2-9,16,27H,10-15H2,1H3,(H,28,33)
InChIKeyHBDNHWVEDVQHEJ-UHFFFAOYSA-N
XLogP3.17
TPSA86.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11179094) is 6-(2-chlorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione is COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccccc4Cl)[nH]c3c2=O)CC1.
What is the InChIKey of 6-(2-chlorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is HBDNHWVEDVQHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-34-22-9-5-4-8-21(22)30-13-10-29(11-14-30)12-15-31-24(32)23-20(28-25(31)33)16-19(27-23)17-6-2-3-7-18(17)26/h2-9,16,27H,10-15H2,1H3,(H,28,33).
What are the key properties of 6-(2-chlorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 479.97 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11179094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).