N-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide

C16H14FN3O4 — CID 171099268

IUPACN-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide
SMILESO=CNC(C(=O)c1ccc(F)cc1)n1cc2c(nc1=O)OCCC2
InChIInChI=1S/C16H14FN3O4/c17-12-5-3-10(4-6-12)13(22)14(18-9-21)20-8-11-2-1-7-24-15(11)19-16(20)23/h3-6,8-9,14H,1-2,7H2,(H,18,21)
InChIKeyMZQDAZCZFRYOFZ-UHFFFAOYSA-N
MW331.30 g/mol
LogP0.83
Rot. Bonds5

About N-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide

N-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide (PubChem CID 171099268) has the molecular formula C16H14FN3O4 and a molecular weight of 331.30 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide
PubChem CID171099268
Molecular FormulaC16H14FN3O4
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC NameN-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide
SMILESO=CNC(C(=O)c1ccc(F)cc1)n1cc2c(nc1=O)OCCC2
InChIInChI=1S/C16H14FN3O4/c17-12-5-3-10(4-6-12)13(22)14(18-9-21)20-8-11-2-1-7-24-15(11)19-16(20)23/h3-6,8-9,14H,1-2,7H2,(H,18,21)
InChIKeyMZQDAZCZFRYOFZ-UHFFFAOYSA-N
XLogP0.83
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide (CID 171099268) is N-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide is O=CNC(C(=O)c1ccc(F)cc1)n1cc2c(nc1=O)OCCC2.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide?
The InChIKey is MZQDAZCZFRYOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4/c17-12-5-3-10(4-6-12)13(22)14(18-9-21)20-8-11-2-1-7-24-15(11)19-16(20)23/h3-6,8-9,14H,1-2,7H2,(H,18,21).
What are the key properties of N-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide?
N-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide has a molecular weight of 331.30 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-oxo-1-(2-oxo-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-3-yl)ethyl]formamide is sourced from PubChem (CID 171099268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).