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

C18H20ClN5O2 — CID 11280247

IUPAC3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C18H20ClN5O2/c19-13-3-1-2-4-15(13)23-10-7-22(8-11-23)9-12-24-17(25)16-14(5-6-20-16)21-18(24)26/h1-6,20H,7-12H2,(H,21,26)
InChIKeySZUAWSHWOGGCTK-UHFFFAOYSA-N
MW373.84 g/mol
LogP1.49
Rot. Bonds4

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

3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11280247) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11280247
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C18H20ClN5O2/c19-13-3-1-2-4-15(13)23-10-7-22(8-11-23)9-12-24-17(25)16-14(5-6-20-16)21-18(24)26/h1-6,20H,7-12H2,(H,21,26)
InChIKeySZUAWSHWOGGCTK-UHFFFAOYSA-N
XLogP1.49
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11280247) is 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c2cc[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is SZUAWSHWOGGCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c19-13-3-1-2-4-15(13)23-10-7-22(8-11-23)9-12-24-17(25)16-14(5-6-20-16)21-18(24)26/h1-6,20H,7-12H2,(H,21,26).
What are the key properties of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 373.84 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11280247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).