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

C21H21FN4O — CID 50783573

IUPACN-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESCC(C)(C)NC(=O)c1cccc(Nc2cc(-c3cccc(F)c3)ncn2)c1
InChIInChI=1S/C21H21FN4O/c1-21(2,3)26-20(27)15-7-5-9-17(11-15)25-19-12-18(23-13-24-19)14-6-4-8-16(22)10-14/h4-13H,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyKJFZHCHZQHJDBZ-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.55
Rot. Bonds4

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

N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 50783573) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
PubChem CID50783573
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC NameN-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESCC(C)(C)NC(=O)c1cccc(Nc2cc(-c3cccc(F)c3)ncn2)c1
InChIInChI=1S/C21H21FN4O/c1-21(2,3)26-20(27)15-7-5-9-17(11-15)25-19-12-18(23-13-24-19)14-6-4-8-16(22)10-14/h4-13H,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyKJFZHCHZQHJDBZ-UHFFFAOYSA-N
XLogP4.55
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327207
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide
CID 50783694
N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327403
N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327198
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92870081
N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide
CID 53009873
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
N-(3,4-dimethylphenyl)-3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327073
[3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 20933345
4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N,N-dipropylbenzamide
CID 50783476
N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327113
N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyridazin-3-yl]amino]benzamide
CID 46322454

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide (CID 50783573) is N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide is CC(C)(C)NC(=O)c1cccc(Nc2cc(-c3cccc(F)c3)ncn2)c1.
What is the InChIKey of N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is KJFZHCHZQHJDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-21(2,3)26-20(27)15-7-5-9-17(11-15)25-19-12-18(23-13-24-19)14-6-4-8-16(22)10-14/h4-13H,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 364.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 50783573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).