1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione

C29H31N3O2 — CID 11568685

IUPAC1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C29H31N3O2/c33-27-20-23-32(28(34)31-27)22-13-2-1-12-21-30-29(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-11,14-20,23,30H,1-2,12-13,21-22H2,(H,31,33,34)
InChIKeyVSXSPOQXSWUNCD-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.68
Rot. Bonds11

About 1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione

1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione (PubChem CID 11568685) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione
PubChem CID11568685
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C29H31N3O2/c33-27-20-23-32(28(34)31-27)22-13-2-1-12-21-30-29(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-11,14-20,23,30H,1-2,12-13,21-22H2,(H,31,33,34)
InChIKeyVSXSPOQXSWUNCD-UHFFFAOYSA-N
XLogP4.68
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione (CID 11568685) is 1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione is O=c1ccn(CCCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione?
The InChIKey is VSXSPOQXSWUNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c33-27-20-23-32(28(34)31-27)22-13-2-1-12-21-30-29(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-11,14-20,23,30H,1-2,12-13,21-22H2,(H,31,33,34).
What are the key properties of 1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione?
1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione has a molecular weight of 453.59 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(tritylamino)hexyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11568685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).