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

C26H31N5O2 — CID 10939209

IUPAC3-[2-[4-(4-butan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCCC(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1
InChIInChI=1S/C26H31N5O2/c1-3-18(2)19-8-10-20(11-9-19)30-15-12-29(13-16-30)14-17-31-25(32)24-23(28-26(31)33)21-6-4-5-7-22(21)27-24/h4-11,18,27H,3,12-17H2,1-2H3,(H,28,33)
InChIKeyKLNIHTYXOOSMBC-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.51
Rot. Bonds6

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

3-[2-[4-(4-butan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 10939209) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-[2-[4-(4-butan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(4-butan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID10939209
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name3-[2-[4-(4-butan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCCC(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1
InChIInChI=1S/C26H31N5O2/c1-3-18(2)19-8-10-20(11-9-19)30-15-12-29(13-16-30)14-17-31-25(32)24-23(28-26(31)33)21-6-4-5-7-22(21)27-24/h4-11,18,27H,3,12-17H2,1-2H3,(H,28,33)
InChIKeyKLNIHTYXOOSMBC-UHFFFAOYSA-N
XLogP3.51
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-butan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[2-[4-(4-butan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 10939209) is 3-[2-[4-(4-butan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[2-[4-(4-butan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[2-[4-(4-butan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is CCC(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-butan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is KLNIHTYXOOSMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-3-18(2)19-8-10-20(11-9-19)30-15-12-29(13-16-30)14-17-31-25(32)24-23(28-26(31)33)21-6-4-5-7-22(21)27-24/h4-11,18,27H,3,12-17H2,1-2H3,(H,28,33).
What are the key properties of 3-[2-[4-(4-butan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[2-[4-(4-butan-2-ylphenyl)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 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-butan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 10939209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).