3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide

C26H23FN4O — CID 50826661

IUPAC3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide
SMILESCc1ccc(C(C)NC(=O)c2cccc(Nc3ncc(-c4ccc(F)cc4)cn3)c2)cc1
InChIInChI=1S/C26H23FN4O/c1-17-6-8-19(9-7-17)18(2)30-25(32)21-4-3-5-24(14-21)31-26-28-15-22(16-29-26)20-10-12-23(27)13-11-20/h3-16,18H,1-2H3,(H,30,32)(H,28,29,31)
InChIKeyZCKGWIHGZOQRQH-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.83
Rot. Bonds6

About 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide

3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide (PubChem CID 50826661) has the molecular formula C26H23FN4O and a molecular weight of 426.50 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide
PubChem CID50826661
Molecular FormulaC26H23FN4O
Molecular Weight426.50 g/mol
Exact Mass426.19
IUPAC Name3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide
SMILESCc1ccc(C(C)NC(=O)c2cccc(Nc3ncc(-c4ccc(F)cc4)cn3)c2)cc1
InChIInChI=1S/C26H23FN4O/c1-17-6-8-19(9-7-17)18(2)30-25(32)21-4-3-5-24(14-21)31-26-28-15-22(16-29-26)20-10-12-23(27)13-11-20/h3-16,18H,1-2H3,(H,30,32)(H,28,29,31)
InChIKeyZCKGWIHGZOQRQH-UHFFFAOYSA-N
XLogP5.83
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-3-[[5-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 50826542
4-[2-(4-fluorophenoxy)pyrimidin-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 95087279
N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 50826559
6-(4-fluorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 93070978
N-[(2R)-butan-2-yl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 93070931
3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 92883131
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 100779048
N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 50826642
ethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]phenyl]carbamate
CID 9426662
N-(3,4-dimethoxyphenyl)-3-[[5-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 50826585
2-(3,4-difluoroanilino)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 109256475
3-(pyrimidin-2-ylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 42948719

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide?
The IUPAC name of 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide (CID 50826661) is 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide?
The canonical SMILES for 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide is Cc1ccc(C(C)NC(=O)c2cccc(Nc3ncc(-c4ccc(F)cc4)cn3)c2)cc1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide?
The InChIKey is ZCKGWIHGZOQRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O/c1-17-6-8-19(9-7-17)18(2)30-25(32)21-4-3-5-24(14-21)31-26-28-15-22(16-29-26)20-10-12-23(27)13-11-20/h3-16,18H,1-2H3,(H,30,32)(H,28,29,31).
What are the key properties of 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide?
3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide has a molecular weight of 426.50 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 50826661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).