N-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

C27H23F2N5O5 — CID 164613026

IUPACN-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc(NC(=O)c3cn(C(C)C)c(=O)n(-c4ccc(F)cc4)c3=O)cc2F)ccn1
InChIInChI=1S/C27H23F2N5O5/c1-15(2)33-14-21(26(37)34(27(33)38)19-7-4-17(28)5-8-19)25(36)32-18-6-9-23(22(29)12-18)39-20-10-11-30-24(13-20)31-16(3)35/h4-15H,1-3H3,(H,32,36)(H,30,31,35)
InChIKeyGMLYLTQSDHMTTJ-UHFFFAOYSA-N
MW535.51 g/mol
LogP4.26
Rot. Bonds7

About N-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

N-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 164613026) has the molecular formula C27H23F2N5O5 and a molecular weight of 535.51 g/mol. Its IUPAC name is N-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
PubChem CID164613026
Molecular FormulaC27H23F2N5O5
Molecular Weight535.51 g/mol
Exact Mass535.17
IUPAC NameN-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc(NC(=O)c3cn(C(C)C)c(=O)n(-c4ccc(F)cc4)c3=O)cc2F)ccn1
InChIInChI=1S/C27H23F2N5O5/c1-15(2)33-14-21(26(37)34(27(33)38)19-7-4-17(28)5-8-19)25(36)32-18-6-9-23(22(29)12-18)39-20-10-11-30-24(13-20)31-16(3)35/h4-15H,1-3H3,(H,32,36)(H,30,31,35)
InChIKeyGMLYLTQSDHMTTJ-UHFFFAOYSA-N
XLogP4.26
TPSA124.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 164613026) is N-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is CC(=O)Nc1cc(Oc2ccc(NC(=O)c3cn(C(C)C)c(=O)n(-c4ccc(F)cc4)c3=O)cc2F)ccn1.
What is the InChIKey of N-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is GMLYLTQSDHMTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O5/c1-15(2)33-14-21(26(37)34(27(33)38)19-7-4-17(28)5-8-19)25(36)32-18-6-9-23(22(29)12-18)39-20-10-11-30-24(13-20)31-16(3)35/h4-15H,1-3H3,(H,32,36)(H,30,31,35).
What are the key properties of N-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
N-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 535.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-acetamido-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 164613026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).