N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide

C20H17FN4O4 — CID 90516264

IUPACN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H17FN4O4/c1-13-10-15(4-7-18(13)25(28)29)20(27)22-8-9-24-12-23-17(11-19(24)26)14-2-5-16(21)6-3-14/h2-7,10-12H,8-9H2,1H3,(H,22,27)
InChIKeyHSEDKHNPMIIEGB-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.70
Rot. Bonds6

About N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide

N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide (PubChem CID 90516264) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide
PubChem CID90516264
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC NameN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H17FN4O4/c1-13-10-15(4-7-18(13)25(28)29)20(27)22-8-9-24-12-23-17(11-19(24)26)14-2-5-16(21)6-3-14/h2-7,10-12H,8-9H2,1H3,(H,22,27)
InChIKeyHSEDKHNPMIIEGB-UHFFFAOYSA-N
XLogP2.70
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 90516097
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide
CID 90516106
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide
CID 90515756
2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 90516068
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide
CID 90516055
3-nitro-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzamide
CID 90515527
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide
CID 90516244
3-(4-fluorophenyl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 121119290
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide
CID 122262752
3-methyl-4-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280625
3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277359
2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90516157

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide (CID 90516264) is N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is HSEDKHNPMIIEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-13-10-15(4-7-18(13)25(28)29)20(27)22-8-9-24-12-23-17(11-19(24)26)14-2-5-16(21)6-3-14/h2-7,10-12H,8-9H2,1H3,(H,22,27).
What are the key properties of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide?
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 396.38 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 90516264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).