2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide

C19H14ClFN4O4 — CID 90516068

IUPAC2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide
SMILESO=C(NCCn1cnc(-c2ccc(F)cc2)cc1=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H14ClFN4O4/c20-16-6-5-14(25(28)29)9-15(16)19(27)22-7-8-24-11-23-17(10-18(24)26)12-1-3-13(21)4-2-12/h1-6,9-11H,7-8H2,(H,22,27)
InChIKeyAJBPTYDXZVITFR-UHFFFAOYSA-N
MW416.80 g/mol
LogP3.04
Rot. Bonds6

About 2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide

2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide (PubChem CID 90516068) has the molecular formula C19H14ClFN4O4 and a molecular weight of 416.80 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide
PubChem CID90516068
Molecular FormulaC19H14ClFN4O4
Molecular Weight416.80 g/mol
Exact Mass416.07
IUPAC Name2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide
SMILESO=C(NCCn1cnc(-c2ccc(F)cc2)cc1=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H14ClFN4O4/c20-16-6-5-14(25(28)29)9-15(16)19(27)22-7-8-24-11-23-17(10-18(24)26)12-1-3-13(21)4-2-12/h1-6,9-11H,7-8H2,(H,22,27)
InChIKeyAJBPTYDXZVITFR-UHFFFAOYSA-N
XLogP3.04
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.80
LogP ≤ 53.04
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'}

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Related Compounds

N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide
CID 90516264
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90516229
3-nitro-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzamide
CID 90515527
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]-2-(4-methylbenzoyl)benzamide
CID 90516055
2-chloro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-5-nitrobenzamide
CID 121058927
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide
CID 90516061
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-dimethoxybenzamide
CID 90516111
2-(4-bromophenyl)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90516071
2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide
CID 90541476
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide
CID 90515800

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide (CID 90516068) is 2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide is O=C(NCCn1cnc(-c2ccc(F)cc2)cc1=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide?
The InChIKey is AJBPTYDXZVITFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O4/c20-16-6-5-14(25(28)29)9-15(16)19(27)22-7-8-24-11-23-17(10-18(24)26)12-1-3-13(21)4-2-12/h1-6,9-11H,7-8H2,(H,22,27).
What are the key properties of 2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide?
2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide has a molecular weight of 416.80 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide is sourced from PubChem (CID 90516068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).