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

C26H28ClN5O2 — CID 11408953

IUPAC3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(-c2cc3[nH]c(=O)n(CCCN4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1
InChIInChI=1S/C26H28ClN5O2/c1-18-7-9-19(10-8-18)21-17-22-24(28-21)25(33)32(26(34)29-22)12-4-11-30-13-15-31(16-14-30)23-6-3-2-5-20(23)27/h2-3,5-10,17,28H,4,11-16H2,1H3,(H,29,34)
InChIKeyLJPDJPUNQXXBAB-UHFFFAOYSA-N
MW478.00 g/mol
LogP3.86
Rot. Bonds6

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

3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11408953) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11408953
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(-c2cc3[nH]c(=O)n(CCCN4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1
InChIInChI=1S/C26H28ClN5O2/c1-18-7-9-19(10-8-18)21-17-22-24(28-21)25(33)32(26(34)29-22)12-4-11-30-13-15-31(16-14-30)23-6-3-2-5-20(23)27/h2-3,5-10,17,28H,4,11-16H2,1H3,(H,29,34)
InChIKeyLJPDJPUNQXXBAB-UHFFFAOYSA-N
XLogP3.86
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11408953) is 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione is Cc1ccc(-c2cc3[nH]c(=O)n(CCCN4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1.
What is the InChIKey of 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is LJPDJPUNQXXBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-18-7-9-19(10-8-18)21-17-22-24(28-21)25(33)32(26(34)29-22)12-4-11-30-13-15-31(16-14-30)23-6-3-2-5-20(23)27/h2-3,5-10,17,28H,4,11-16H2,1H3,(H,29,34).
What are the key properties of 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 478.00 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11408953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).