5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione

C29H34N6O2 — CID 68579121

IUPAC5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C29H34N6O2/c1-5-13-35-19-21(27(36)32-28(35)37)18-33-14-16-34(17-15-33)24-8-6-7-23-25(24)31-26(30-23)20-9-11-22(12-10-20)29(2,3)4/h5-12,19H,1,13-18H2,2-4H3,(H,30,31)(H,32,36,37)
InChIKeyQSGPTCMCTDQZHA-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.89
Rot. Bonds6

About 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione

5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 68579121) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID68579121
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C29H34N6O2/c1-5-13-35-19-21(27(36)32-28(35)37)18-33-14-16-34(17-15-33)24-8-6-7-23-25(24)31-26(30-23)20-9-11-22(12-10-20)29(2,3)4/h5-12,19H,1,13-18H2,2-4H3,(H,30,31)(H,32,36,37)
InChIKeyQSGPTCMCTDQZHA-UHFFFAOYSA-N
XLogP3.89
TPSA90.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione (CID 68579121) is 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is QSGPTCMCTDQZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-5-13-35-19-21(27(36)32-28(35)37)18-33-14-16-34(17-15-33)24-8-6-7-23-25(24)31-26(30-23)20-9-11-22(12-10-20)29(2,3)4/h5-12,19H,1,13-18H2,2-4H3,(H,30,31)(H,32,36,37).
What are the key properties of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione?
5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 498.63 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 68579121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).