5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione

C28H27N3O2 — CID 10003208

IUPAC5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione
SMILESCc1cn(C/C=C\CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H27N3O2/c1-22-21-31(27(33)30-26(22)32)20-12-11-19-29-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-18,21,29H,19-20H2,1H3,(H,30,32,33)/b12-11-
InChIKeySDXCTQZUJCBSEC-QXMHVHEDSA-N
MW437.54 g/mol
LogP3.98
Rot. Bonds8

About 5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione

5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione (PubChem CID 10003208) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione
PubChem CID10003208
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione
SMILESCc1cn(C/C=C\CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H27N3O2/c1-22-21-31(27(33)30-26(22)32)20-12-11-19-29-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-18,21,29H,19-20H2,1H3,(H,30,32,33)/b12-11-
InChIKeySDXCTQZUJCBSEC-QXMHVHEDSA-N
XLogP3.98
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione (CID 10003208) is 5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione is Cc1cn(C/C=C\CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione?
The InChIKey is SDXCTQZUJCBSEC-QXMHVHEDSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-22-21-31(27(33)30-26(22)32)20-12-11-19-29-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-18,21,29H,19-20H2,1H3,(H,30,32,33)/b12-11-.
What are the key properties of 5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione?
5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione has a molecular weight of 437.54 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(Z)-4-(tritylamino)but-2-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 10003208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).