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

C25H26ClN5O2 — CID 11305801

IUPAC3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc(-c3ccccc3)[nH]c2c(=O)n1CCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C25H26ClN5O2/c26-19-9-4-5-10-22(19)30-15-13-29(14-16-30)11-6-12-31-24(32)23-21(28-25(31)33)17-20(27-23)18-7-2-1-3-8-18/h1-5,7-10,17,27H,6,11-16H2,(H,28,33)
InChIKeyBBFNPCMDEDNDOL-UHFFFAOYSA-N
MW463.97 g/mol
LogP3.55
Rot. Bonds6

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

3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11305801) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11305801
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC Name3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc(-c3ccccc3)[nH]c2c(=O)n1CCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C25H26ClN5O2/c26-19-9-4-5-10-22(19)30-15-13-29(14-16-30)11-6-12-31-24(32)23-21(28-25(31)33)17-20(27-23)18-7-2-1-3-8-18/h1-5,7-10,17,27H,6,11-16H2,(H,28,33)
InChIKeyBBFNPCMDEDNDOL-UHFFFAOYSA-N
XLogP3.55
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.55
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-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11305801) is 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-phenyl-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-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c2cc(-c3ccccc3)[nH]c2c(=O)n1CCCN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BBFNPCMDEDNDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c26-19-9-4-5-10-22(19)30-15-13-29(14-16-30)11-6-12-31-24(32)23-21(28-25(31)33)17-20(27-23)18-7-2-1-3-8-18/h1-5,7-10,17,27H,6,11-16H2,(H,28,33).
What are the key properties of 3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 463.97 g/mol, XLogP of 3.55, 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-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11305801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).