N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide

C22H22FN5O2 — CID 108768464

IUPACN'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide
SMILESCc1cc(C)nc(Nc2cccc(NC(=O)CCC(=O)Nc3ccc(F)cc3)c2)n1
InChIInChI=1S/C22H22FN5O2/c1-14-12-15(2)25-22(24-14)28-19-5-3-4-18(13-19)27-21(30)11-10-20(29)26-17-8-6-16(23)7-9-17/h3-9,12-13H,10-11H2,1-2H3,(H,26,29)(H,27,30)(H,24,25,28)
InChIKeyYAGIZFNLQFOECH-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.33
Rot. Bonds7

About N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide

N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide (PubChem CID 108768464) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide
PubChem CID108768464
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC NameN'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide
SMILESCc1cc(C)nc(Nc2cccc(NC(=O)CCC(=O)Nc3ccc(F)cc3)c2)n1
InChIInChI=1S/C22H22FN5O2/c1-14-12-15(2)25-22(24-14)28-19-5-3-4-18(13-19)27-21(30)11-10-20(29)26-17-8-6-16(23)7-9-17/h3-9,12-13H,10-11H2,1-2H3,(H,26,29)(H,27,30)(H,24,25,28)
InChIKeyYAGIZFNLQFOECH-UHFFFAOYSA-N
XLogP4.33
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108746207
N-(3-acetamidophenyl)-2-(4-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109336863
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenoxy)butanamide
CID 108768505
N-[3-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112917572
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
CID 108801659
2-(4-fluoroanilino)-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336871
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide
CID 108768513
N-[4-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931519
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide
CID 108746164
2-(4-fluoroanilino)-N-(3-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336848
N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931499
N-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]sulfamoyl]phenyl]acetamide
CID 108783814

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide?
The IUPAC name of N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide (CID 108768464) is N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide.
What is the SMILES notation for N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide?
The canonical SMILES for N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide is Cc1cc(C)nc(Nc2cccc(NC(=O)CCC(=O)Nc3ccc(F)cc3)c2)n1.
What is the InChIKey of N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide?
The InChIKey is YAGIZFNLQFOECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-14-12-15(2)25-22(24-14)28-19-5-3-4-18(13-19)27-21(30)11-10-20(29)26-17-8-6-16(23)7-9-17/h3-9,12-13H,10-11H2,1-2H3,(H,26,29)(H,27,30)(H,24,25,28).
What are the key properties of N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide?
N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide has a molecular weight of 407.45 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide is sourced from PubChem (CID 108768464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).