ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate

C21H19N3O2 — CID 125495060

IUPACethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate
SMILESCCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)c1cncnc1
InChIInChI=1S/C21H19N3O2/c1-2-26-21(25)20(18-13-22-15-23-14-18)24-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,20H,2H2,1H3/t20-/m1/s1
InChIKeyIYTRZHXPRMQQND-HXUWFJFHSA-N
MW345.40 g/mol
LogP3.62
Rot. Bonds6

About ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate

ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate (PubChem CID 125495060) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate.

Molecular Properties

Compound Nameethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate
PubChem CID125495060
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Nameethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate
SMILESCCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)c1cncnc1
InChIInChI=1S/C21H19N3O2/c1-2-26-21(25)20(18-13-22-15-23-14-18)24-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,20H,2H2,1H3/t20-/m1/s1
InChIKeyIYTRZHXPRMQQND-HXUWFJFHSA-N
XLogP3.62
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate?
The IUPAC name of ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate (CID 125495060) is ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate.
What is the SMILES notation for ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate?
The canonical SMILES for ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate is CCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)c1cncnc1.
What is the InChIKey of ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate?
The InChIKey is IYTRZHXPRMQQND-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-2-26-21(25)20(18-13-22-15-23-14-18)24-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,20H,2H2,1H3/t20-/m1/s1.
What are the key properties of ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate?
ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate has a molecular weight of 345.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate is sourced from PubChem (CID 125495060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).