1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide

C29H27F2N5O4 — CID 118683452

IUPAC1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
SMILESCC(c1ccc(F)cc1)n1cc(C(=O)NC2CCOCC2)c(=O)nc1Nc1ccc(Oc2cccc(F)n2)cc1
InChIInChI=1S/C29H27F2N5O4/c1-18(19-5-7-20(30)8-6-19)36-17-24(27(37)32-22-13-15-39-16-14-22)28(38)35-29(36)33-21-9-11-23(12-10-21)40-26-4-2-3-25(31)34-26/h2-12,17-18,22H,13-16H2,1H3,(H,32,37)(H,33,35,38)
InChIKeyBEBWZMQABNUTJK-UHFFFAOYSA-N
MW547.56 g/mol
LogP4.97
Rot. Bonds8

About 1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide

1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide (PubChem CID 118683452) has the molecular formula C29H27F2N5O4 and a molecular weight of 547.56 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
PubChem CID118683452
Molecular FormulaC29H27F2N5O4
Molecular Weight547.56 g/mol
Exact Mass547.20
IUPAC Name1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
SMILESCC(c1ccc(F)cc1)n1cc(C(=O)NC2CCOCC2)c(=O)nc1Nc1ccc(Oc2cccc(F)n2)cc1
InChIInChI=1S/C29H27F2N5O4/c1-18(19-5-7-20(30)8-6-19)36-17-24(27(37)32-22-13-15-39-16-14-22)28(38)35-29(36)33-21-9-11-23(12-10-21)40-26-4-2-3-25(31)34-26/h2-12,17-18,22H,13-16H2,1H3,(H,32,37)(H,33,35,38)
InChIKeyBEBWZMQABNUTJK-UHFFFAOYSA-N
XLogP4.97
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide (CID 118683452) is 1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide is CC(c1ccc(F)cc1)n1cc(C(=O)NC2CCOCC2)c(=O)nc1Nc1ccc(Oc2cccc(F)n2)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
The InChIKey is BEBWZMQABNUTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O4/c1-18(19-5-7-20(30)8-6-19)36-17-24(27(37)32-22-13-15-39-16-14-22)28(38)35-29(36)33-21-9-11-23(12-10-21)40-26-4-2-3-25(31)34-26/h2-12,17-18,22H,13-16H2,1H3,(H,32,37)(H,33,35,38).
What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide has a molecular weight of 547.56 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)ethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 118683452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).