3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide

C23H21FN4O3 — CID 505161

IUPAC3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2ccccc2F)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H21FN4O3/c1-27(2)23(31)16-8-5-9-18(13-16)28(15-17-7-3-4-10-19(17)24)21(30)14-20(29)22-25-11-6-12-26-22/h3-13H,14-15H2,1-2H3
InChIKeyQMJAONMSXUXLLL-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.12
Rot. Bonds7

About 3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide

3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (PubChem CID 505161) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
PubChem CID505161
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2ccccc2F)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H21FN4O3/c1-27(2)23(31)16-8-5-9-18(13-16)28(15-17-7-3-4-10-19(17)24)21(30)14-20(29)22-25-11-6-12-26-22/h3-13H,14-15H2,1-2H3
InChIKeyQMJAONMSXUXLLL-UHFFFAOYSA-N
XLogP3.12
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Jnk-IN-7
CID 57340685
8-methyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328637
8-ethyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328647
3-({4-[(2-Methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138018
3-({4-[(5-Fluoro-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138021
3-({4-[(5-Amino-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138024
3-((4-((3-Fluorophenyl)amino)pyrimidin-2-yl)amino)benzamide
CID 25138030
Pyrimidine-4-carboxamide, 59
CID 44520943
Pyrimidine-4-carboxamide, 61
CID 44520944
Pyrimidine-4-carboxamide, 60
CID 44520957
Pyrimidine-4-carboxamide, 62
CID 44520958
N-(2-fluorophenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A6)
CID 76401486

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide (CID 505161) is 3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(N(Cc2ccccc2F)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
The InChIKey is QMJAONMSXUXLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-27(2)23(31)16-8-5-9-18(13-16)28(15-17-7-3-4-10-19(17)24)21(30)14-20(29)22-25-11-6-12-26-22/h3-13H,14-15H2,1-2H3.
What are the key properties of 3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide?
3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide has a molecular weight of 420.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).