N-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide

C24H25FN4O — CID 53006992

IUPACN-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Nc2ccnc(-c3cccc(F)c3)n2)cc1)C1CCCCC1
InChIInChI=1S/C24H25FN4O/c1-29(21-8-3-2-4-9-21)24(30)17-10-12-20(13-11-17)27-22-14-15-26-23(28-22)18-6-5-7-19(25)16-18/h5-7,10-16,21H,2-4,8-9H2,1H3,(H,26,27,28)
InChIKeyWTOQAYLEIXGCCW-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.43
Rot. Bonds5

About N-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide

N-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 53006992) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is N-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID53006992
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC NameN-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Nc2ccnc(-c3cccc(F)c3)n2)cc1)C1CCCCC1
InChIInChI=1S/C24H25FN4O/c1-29(21-8-3-2-4-9-21)24(30)17-10-12-20(13-11-17)27-22-14-15-26-23(28-22)18-6-5-7-19(25)16-18/h5-7,10-16,21H,2-4,8-9H2,1H3,(H,26,27,28)
InChIKeyWTOQAYLEIXGCCW-UHFFFAOYSA-N
XLogP5.43
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 46327407
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide
CID 53078296
N-benzyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 53078308
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 53006991
N-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 53078306
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53078315
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
CID 53078307
N-benzyl-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46331347
1-[3-(4-anilinopyrimidin-2-yl)phenyl]ethanone
CID 117089370
[3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 46331145
N-cyclohexyl-4-hydroxy-N-methylbenzamide
CID 43176625
4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-propylbenzamide
CID 53078145

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of N-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 53006992) is N-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for N-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for N-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide is CN(C(=O)c1ccc(Nc2ccnc(-c3cccc(F)c3)n2)cc1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is WTOQAYLEIXGCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O/c1-29(21-8-3-2-4-9-21)24(30)17-10-12-20(13-11-17)27-22-14-15-26-23(28-22)18-6-5-7-19(25)16-18/h5-7,10-16,21H,2-4,8-9H2,1H3,(H,26,27,28).
What are the key properties of N-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
N-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 404.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 53006992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).