4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide

C27H25FN4O — CID 46327336

IUPAC4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc(Nc2cc(-c3ccc(F)cc3)ncn2)cc1
InChIInChI=1S/C27H25FN4O/c1-19(7-8-20-5-3-2-4-6-20)31-27(33)22-11-15-24(16-12-22)32-26-17-25(29-18-30-26)21-9-13-23(28)14-10-21/h2-6,9-19H,7-8H2,1H3,(H,31,33)(H,29,30,32)
InChIKeyMBHFCMIFPXDDCI-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.78
Rot. Bonds8

About 4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide

4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide (PubChem CID 46327336) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide.

Molecular Properties

Compound Name4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide
PubChem CID46327336
Molecular FormulaC27H25FN4O
Molecular Weight440.52 g/mol
Exact Mass440.20
IUPAC Name4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc(Nc2cc(-c3ccc(F)cc3)ncn2)cc1
InChIInChI=1S/C27H25FN4O/c1-19(7-8-20-5-3-2-4-6-20)31-27(33)22-11-15-24(16-12-22)32-26-17-25(29-18-30-26)21-9-13-23(28)14-10-21/h2-6,9-19H,7-8H2,1H3,(H,31,33)(H,29,30,32)
InChIKeyMBHFCMIFPXDDCI-UHFFFAOYSA-N
XLogP5.78
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 92870064
4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-propylbenzamide
CID 50783837
4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(2-methoxyphenyl)benzamide
CID 50783843
N-[(4-chlorophenyl)methyl]-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327334
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 100778918
N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783831
4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N,N-dipropylbenzamide
CID 50783882
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
5-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide
CID 51492681
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551
2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108766928
4-fluoro-N-[4-(2-fluorophenyl)butan-2-yl]benzamide
CID 166317910

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide?
The IUPAC name of 4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide (CID 46327336) is 4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide.
What is the SMILES notation for 4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide?
The canonical SMILES for 4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide is CC(CCc1ccccc1)NC(=O)c1ccc(Nc2cc(-c3ccc(F)cc3)ncn2)cc1.
What is the InChIKey of 4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide?
The InChIKey is MBHFCMIFPXDDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O/c1-19(7-8-20-5-3-2-4-6-20)31-27(33)22-11-15-24(16-12-22)32-26-17-25(29-18-30-26)21-9-13-23(28)14-10-21/h2-6,9-19H,7-8H2,1H3,(H,31,33)(H,29,30,32).
What are the key properties of 4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide?
4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide has a molecular weight of 440.52 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide is sourced from PubChem (CID 46327336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).