1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione

C21H20F3N3O3 — CID 22632997

IUPAC1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione
SMILESCCn1c(=O)n(OCc2ccccc2)c(=O)c2c(F)c(F)c(N3CCCC3)c(F)c21
InChIInChI=1S/C21H20F3N3O3/c1-2-26-18-14(15(22)16(23)19(17(18)24)25-10-6-7-11-25)20(28)27(21(26)29)30-12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKeyBAVWSFRKIUAZFV-UHFFFAOYSA-N
MW419.40 g/mol
LogP2.83
Rot. Bonds5

About 1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione

1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione (PubChem CID 22632997) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione.

Molecular Properties

Compound Name1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione
PubChem CID22632997
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione
SMILESCCn1c(=O)n(OCc2ccccc2)c(=O)c2c(F)c(F)c(N3CCCC3)c(F)c21
InChIInChI=1S/C21H20F3N3O3/c1-2-26-18-14(15(22)16(23)19(17(18)24)25-10-6-7-11-25)20(28)27(21(26)29)30-12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKeyBAVWSFRKIUAZFV-UHFFFAOYSA-N
XLogP2.83
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione?
The IUPAC name of 1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione (CID 22632997) is 1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione.
What is the SMILES notation for 1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione?
The canonical SMILES for 1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione is CCn1c(=O)n(OCc2ccccc2)c(=O)c2c(F)c(F)c(N3CCCC3)c(F)c21.
What is the InChIKey of 1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione?
The InChIKey is BAVWSFRKIUAZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-2-26-18-14(15(22)16(23)19(17(18)24)25-10-6-7-11-25)20(28)27(21(26)29)30-12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3.
What are the key properties of 1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione?
1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione has a molecular weight of 419.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5,6,8-trifluoro-3-phenylmethoxy-7-pyrrolidin-1-ylquinazoline-2,4-dione is sourced from PubChem (CID 22632997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).