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

C27H27N3O2 — CID 11604271

IUPAC1-[4-(tritylamino)butyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C27H27N3O2/c31-25-18-21-30(26(32)29-25)20-11-10-19-28-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-18,21,28H,10-11,19-20H2,(H,29,31,32)
InChIKeyWGHWLLPEGLOORB-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.90
Rot. Bonds9

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

1-[4-(tritylamino)butyl]pyrimidine-2,4-dione (PubChem CID 11604271) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[4-(tritylamino)butyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-(tritylamino)butyl]pyrimidine-2,4-dione
PubChem CID11604271
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name1-[4-(tritylamino)butyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C27H27N3O2/c31-25-18-21-30(26(32)29-25)20-11-10-19-28-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-18,21,28H,10-11,19-20H2,(H,29,31,32)
InChIKeyWGHWLLPEGLOORB-UHFFFAOYSA-N
XLogP3.90
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.90
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-[4-(tritylamino)butyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-(tritylamino)butyl]pyrimidine-2,4-dione (CID 11604271) is 1-[4-(tritylamino)butyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-(tritylamino)butyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-(tritylamino)butyl]pyrimidine-2,4-dione is O=c1ccn(CCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-[4-(tritylamino)butyl]pyrimidine-2,4-dione?
The InChIKey is WGHWLLPEGLOORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c31-25-18-21-30(26(32)29-25)20-11-10-19-28-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-18,21,28H,10-11,19-20H2,(H,29,31,32).
What are the key properties of 1-[4-(tritylamino)butyl]pyrimidine-2,4-dione?
1-[4-(tritylamino)butyl]pyrimidine-2,4-dione has a molecular weight of 425.53 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tritylamino)butyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11604271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).