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

C29H28FN5O4 — CID 118683422

IUPAC2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)NC3CCOCC3)c(=O)nc2Nc2ccc(Oc3cccc(F)n3)cc2)cc1
InChIInChI=1S/C29H28FN5O4/c1-19-5-7-20(8-6-19)17-35-18-24(27(36)31-22-13-15-38-16-14-22)28(37)34-29(35)32-21-9-11-23(12-10-21)39-26-4-2-3-25(30)33-26/h2-12,18,22H,13-17H2,1H3,(H,31,36)(H,32,34,37)
InChIKeyZPUVVTDTGUCHOL-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.58
Rot. Bonds8

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

2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide (PubChem CID 118683422) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
PubChem CID118683422
Molecular FormulaC29H28FN5O4
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Name2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)NC3CCOCC3)c(=O)nc2Nc2ccc(Oc3cccc(F)n3)cc2)cc1
InChIInChI=1S/C29H28FN5O4/c1-19-5-7-20(8-6-19)17-35-18-24(27(36)31-22-13-15-38-16-14-22)28(37)34-29(35)32-21-9-11-23(12-10-21)39-26-4-2-3-25(30)33-26/h2-12,18,22H,13-17H2,1H3,(H,31,36)(H,32,34,37)
InChIKeyZPUVVTDTGUCHOL-UHFFFAOYSA-N
XLogP4.58
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.58
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 2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide (CID 118683422) is 2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide is Cc1ccc(Cn2cc(C(=O)NC3CCOCC3)c(=O)nc2Nc2ccc(Oc3cccc(F)n3)cc2)cc1.
What is the InChIKey of 2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
The InChIKey is ZPUVVTDTGUCHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4/c1-19-5-7-20(8-6-19)17-35-18-24(27(36)31-22-13-15-38-16-14-22)28(37)34-29(35)32-21-9-11-23(12-10-21)39-26-4-2-3-25(30)33-26/h2-12,18,22H,13-17H2,1H3,(H,31,36)(H,32,34,37).
What are the key properties of 2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide?
2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide has a molecular weight of 529.57 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-1-[(4-methylphenyl)methyl]-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 118683422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).