3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide

C21H21FN4O2 — CID 50783694

IUPAC3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1cccc(Nc2cc(-c3cccc(F)c3)ncn2)c1
InChIInChI=1S/C21H21FN4O2/c1-28-10-4-9-23-21(27)16-6-3-8-18(12-16)26-20-13-19(24-14-25-20)15-5-2-7-17(22)11-15/h2-3,5-8,11-14H,4,9-10H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyQWWLFUVHEMSSSY-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.79
Rot. Bonds8

About 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide

3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide (PubChem CID 50783694) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide
PubChem CID50783694
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1cccc(Nc2cc(-c3cccc(F)c3)ncn2)c1
InChIInChI=1S/C21H21FN4O2/c1-28-10-4-9-23-21(27)16-6-3-8-18(12-16)26-20-13-19(24-14-25-20)15-5-2-7-17(22)11-15/h2-3,5-8,11-14H,4,9-10H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyQWWLFUVHEMSSSY-UHFFFAOYSA-N
XLogP3.79
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoroanilino)-N-(3-methoxypropyl)pyridine-4-carboxamide
CID 109167115
N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783573
N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327207
N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327198
N-(3-methoxypropyl)-2-(3-methylanilino)pyridine-4-carboxamide
CID 109167047
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783465
N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783831
methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109153389
N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327403
4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N,N-dipropylbenzamide
CID 50783476
4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 46327404
N-(3-morpholin-4-ylpropyl)-3-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 50783731

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide (CID 50783694) is 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1cccc(Nc2cc(-c3cccc(F)c3)ncn2)c1.
What is the InChIKey of 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide?
The InChIKey is QWWLFUVHEMSSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-28-10-4-9-23-21(27)16-6-3-8-18(12-16)26-20-13-19(24-14-25-20)15-5-2-7-17(22)11-15/h2-3,5-8,11-14H,4,9-10H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide?
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide has a molecular weight of 380.42 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 50783694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).