4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one

C26H25N3O3 — CID 175601508

IUPAC4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one
SMILESNc1ccn(C(C(O)CO)C(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)n1
InChIInChI=1S/C26H25N3O3/c27-23-16-17-29(25(32)28-23)24(22(31)18-30)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,24,30-31H,18H2,(H2,27,28,32)
InChIKeyVGLVARPZQOMPSD-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.75
Rot. Bonds7

About 4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one

4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one (PubChem CID 175601508) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one
PubChem CID175601508
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one
SMILESNc1ccn(C(C(O)CO)C(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)n1
InChIInChI=1S/C26H25N3O3/c27-23-16-17-29(25(32)28-23)24(22(31)18-30)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,24,30-31H,18H2,(H2,27,28,32)
InChIKeyVGLVARPZQOMPSD-UHFFFAOYSA-N
XLogP2.75
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one (CID 175601508) is 4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one is Nc1ccn(C(C(O)CO)C(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)n1.
What is the InChIKey of 4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one?
The InChIKey is VGLVARPZQOMPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c27-23-16-17-29(25(32)28-23)24(22(31)18-30)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,24,30-31H,18H2,(H2,27,28,32).
What are the key properties of 4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one?
4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one has a molecular weight of 427.50 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3,4-dihydroxy-1,1,1-triphenylbutan-2-yl)pyrimidin-2-one is sourced from PubChem (CID 175601508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).