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

C26H31N5O2 — CID 11762075

IUPAC3-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCC(C)(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)18-8-10-19(11-9-18)30-15-12-29(13-16-30)14-17-31-24(32)23-22(28-25(31)33)20-6-4-5-7-21(20)27-23/h4-11,27H,12-17H2,1-3H3,(H,28,33)
InChIKeyHQVAUISTGQUBJI-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.29
Rot. Bonds4

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

3-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 11762075) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID11762075
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name3-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCC(C)(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)18-8-10-19(11-9-18)30-15-12-29(13-16-30)14-17-31-24(32)23-22(28-25(31)33)20-6-4-5-7-21(20)27-23/h4-11,27H,12-17H2,1-3H3,(H,28,33)
InChIKeyHQVAUISTGQUBJI-UHFFFAOYSA-N
XLogP3.29
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione with MolForge

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CID 56967318
19,21-Dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 56967933

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 11762075) is 3-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is CC(C)(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is HQVAUISTGQUBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-26(2,3)18-8-10-19(11-9-18)30-15-12-29(13-16-30)14-17-31-24(32)23-22(28-25(31)33)20-6-4-5-7-21(20)27-23/h4-11,27H,12-17H2,1-3H3,(H,28,33).
What are the key properties of 3-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 445.57 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 11762075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).