N-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide

C30H32FN5O2 — CID 171343903

IUPACN-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIInChI=1S/C30H32FN5O2/c1-3-36(4-2)19-18-32-29(37)23-10-13-25(14-11-23)34-30-33-17-16-27(35-30)26-15-12-24(31)20-28(26)38-21-22-8-6-5-7-9-22/h5-17,20H,3-4,18-19,21H2,1-2H3,(H,32,37)(H,33,34,35)
InChIKeyUQJTZVKNDAEHNW-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.68
Rot. Bonds12

About N-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide

N-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 171343903) has the molecular formula C30H32FN5O2 and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID171343903
Molecular FormulaC30H32FN5O2
Molecular Weight513.62 g/mol
Exact Mass513.25
IUPAC NameN-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIInChI=1S/C30H32FN5O2/c1-3-36(4-2)19-18-32-29(37)23-10-13-25(14-11-23)34-30-33-17-16-27(35-30)26-15-12-24(31)20-28(26)38-21-22-8-6-5-7-9-22/h5-17,20H,3-4,18-19,21H2,1-2H3,(H,32,37)(H,33,34,35)
InChIKeyUQJTZVKNDAEHNW-UHFFFAOYSA-N
XLogP5.68
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide (CID 171343903) is N-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide is CCN(CC)CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is UQJTZVKNDAEHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O2/c1-3-36(4-2)19-18-32-29(37)23-10-13-25(14-11-23)34-30-33-17-16-27(35-30)26-15-12-24(31)20-28(26)38-21-22-8-6-5-7-9-22/h5-17,20H,3-4,18-19,21H2,1-2H3,(H,32,37)(H,33,34,35).
What are the key properties of N-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide?
N-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 513.62 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 171343903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).