3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C22H23N5O2 — CID 15054187

IUPAC3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESO=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H23N5O2/c28-21-20-19(17-8-4-5-9-18(17)23-20)24-22(29)27(21)15-12-25-10-13-26(14-11-25)16-6-2-1-3-7-16/h1-9,23H,10-15H2,(H,24,29)
InChIKeyZEKVIIOJEYSVAB-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.99
Rot. Bonds4

About 3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 15054187) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID15054187
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESO=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H23N5O2/c28-21-20-19(17-8-4-5-9-18(17)23-20)24-22(29)27(21)15-12-25-10-13-26(14-11-25)16-6-2-1-3-7-16/h1-9,23H,10-15H2,(H,24,29)
InChIKeyZEKVIIOJEYSVAB-UHFFFAOYSA-N
XLogP1.99
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 15054187) is 3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is ZEKVIIOJEYSVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c28-21-20-19(17-8-4-5-9-18(17)23-20)24-22(29)27(21)15-12-25-10-13-26(14-11-25)16-6-2-1-3-7-16/h1-9,23H,10-15H2,(H,24,29).
What are the key properties of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 389.46 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 15054187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).