3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide

C30H23FN4O4 — CID 163587065

IUPAC3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide
SMILESNc1cccc(C(=O)Nc2ccc(Oc3ncnc(Oc4ccccc4)c3F)cc2)c1OCc1ccccc1
InChIInChI=1S/C30H23FN4O4/c31-26-29(38-22-10-5-2-6-11-22)33-19-34-30(26)39-23-16-14-21(15-17-23)35-28(36)24-12-7-13-25(32)27(24)37-18-20-8-3-1-4-9-20/h1-17,19H,18,32H2,(H,35,36)
InChIKeyGMJGXNNHBMSDJL-UHFFFAOYSA-N
MW522.54 g/mol
LogP6.61
Rot. Bonds9

About 3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide

3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide (PubChem CID 163587065) has the molecular formula C30H23FN4O4 and a molecular weight of 522.54 g/mol. Its IUPAC name is 3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide.

Molecular Properties

Compound Name3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide
PubChem CID163587065
Molecular FormulaC30H23FN4O4
Molecular Weight522.54 g/mol
Exact Mass522.17
IUPAC Name3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide
SMILESNc1cccc(C(=O)Nc2ccc(Oc3ncnc(Oc4ccccc4)c3F)cc2)c1OCc1ccccc1
InChIInChI=1S/C30H23FN4O4/c31-26-29(38-22-10-5-2-6-11-22)33-19-34-30(26)39-23-16-14-21(15-17-23)35-28(36)24-12-7-13-25(32)27(24)37-18-20-8-3-1-4-9-20/h1-17,19H,18,32H2,(H,35,36)
InChIKeyGMJGXNNHBMSDJL-UHFFFAOYSA-N
XLogP6.61
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.54
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-phenylmethoxyphenyl)naphthalene-1-carboxamide
CID 1336313
2,3-dimethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 27650117
2-methylsulfanyl-N-(4-phenylmethoxyphenyl)pyridine-3-carboxamide
CID 2446896
2-[(4-phenylmethoxyphenyl)carbamoyl]benzoate
CID 7033170
2-iodo-N-(4-phenylmethoxyphenyl)benzamide
CID 615692
2-benzyl-N-(4-phenoxyphenyl)benzamide
CID 7914966
6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[4-(trifluoromethoxy)phenyl]naphthalene-1-carboxamide
CID 59813523
N-(4-methoxyphenyl)-2-phenoxypyridine-3-carboxamide
CID 24513637
2-methylsulfanyl-N-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 2111300
2,3-dimethoxy-N-(4-phenoxyphenyl)benzamide
CID 912370
6-phenylmethoxy-N-(4-phenylmethoxyphenyl)pyrimidine-4-carboxamide
CID 121167975
2,4,5-trimethyl-N-(4-phenylmethoxyphenyl)benzamide
CID 100708399

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide?
The IUPAC name of 3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide (CID 163587065) is 3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide.
What is the SMILES notation for 3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide?
The canonical SMILES for 3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide is Nc1cccc(C(=O)Nc2ccc(Oc3ncnc(Oc4ccccc4)c3F)cc2)c1OCc1ccccc1.
What is the InChIKey of 3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide?
The InChIKey is GMJGXNNHBMSDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN4O4/c31-26-29(38-22-10-5-2-6-11-22)33-19-34-30(26)39-23-16-14-21(15-17-23)35-28(36)24-12-7-13-25(32)27(24)37-18-20-8-3-1-4-9-20/h1-17,19H,18,32H2,(H,35,36).
What are the key properties of 3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide?
3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide has a molecular weight of 522.54 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide is sourced from PubChem (CID 163587065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).