4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide

C22H21FN4O2 — CID 50783456

IUPAC4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(Nc2cc(-c3cccc(F)c3)ncn2)cc1
InChIInChI=1S/C22H21FN4O2/c23-17-4-1-3-16(11-17)20-12-21(26-14-25-20)27-18-8-6-15(7-9-18)22(28)24-13-19-5-2-10-29-19/h1,3-4,6-9,11-12,14,19H,2,5,10,13H2,(H,24,28)(H,25,26,27)
InChIKeyQSXRTXSQNQEJGG-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.94
Rot. Bonds6

About 4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide

4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 50783456) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID50783456
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(Nc2cc(-c3cccc(F)c3)ncn2)cc1
InChIInChI=1S/C22H21FN4O2/c23-17-4-1-3-16(11-17)20-12-21(26-14-25-20)27-18-8-6-15(7-9-18)22(28)24-13-19-5-2-10-29-19/h1,3-4,6-9,11-12,14,19H,2,5,10,13H2,(H,24,28)(H,25,26,27)
InChIKeyQSXRTXSQNQEJGG-UHFFFAOYSA-N
XLogP3.94
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59983005
N-cyclohexyl-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 46327407
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783465
N-(oxolan-2-ylmethyl)-6-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109343999
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
N-[[(2S)-oxolan-2-yl]methyl]-3-(6-phenoxypyrimidin-4-yl)benzamide
CID 95053292
N-(oxolan-2-ylmethyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109344010
3-(3-fluorophenyl)-7-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2H-indazole-5-carboxamide
CID 58582130
6-[4-(diethylamino)anilino]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109344009
N-(3-fluorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109343844
N-(oxolan-2-ylmethyl)-3-(6-phenylpyrimidin-4-yl)oxybenzamide
CID 53011541
6-(4-fluoroanilino)-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide
CID 109115068

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 50783456) is 4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1ccc(Nc2cc(-c3cccc(F)c3)ncn2)cc1.
What is the InChIKey of 4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is QSXRTXSQNQEJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-17-4-1-3-16(11-17)20-12-21(26-14-25-20)27-18-8-6-15(7-9-18)22(28)24-13-19-5-2-10-29-19/h1,3-4,6-9,11-12,14,19H,2,5,10,13H2,(H,24,28)(H,25,26,27).
What are the key properties of 4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 392.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 50783456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).