3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C17H10ClFN4O5 — CID 7137455

IUPAC3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)n(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C17H10ClFN4O5/c18-13-7-11(5-6-14(13)19)22-16(25)12(8-20-17(22)26)15(24)21-9-1-3-10(4-2-9)23(27)28/h1-8H,(H,20,26)(H,21,24)
InChIKeyRMAAUCUPVZISKM-UHFFFAOYSA-N
MW404.74 g/mol
LogP2.48
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 7137455) has the molecular formula C17H10ClFN4O5 and a molecular weight of 404.74 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID7137455
Molecular FormulaC17H10ClFN4O5
Molecular Weight404.74 g/mol
Exact Mass404.03
IUPAC Name3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)n(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C17H10ClFN4O5/c18-13-7-11(5-6-14(13)19)22-16(25)12(8-20-17(22)26)15(24)21-9-1-3-10(4-2-9)23(27)28/h1-8H,(H,20,26)(H,21,24)
InChIKeyRMAAUCUPVZISKM-UHFFFAOYSA-N
XLogP2.48
TPSA127.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.74
LogP ≤ 52.48
H-Bond Donors ≤ 52
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

3-(3-chloro-4-fluorophenyl)-N-(2,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 16815260
3-(4-chlorophenyl)-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 7137355
2,4-dichloro-5-fluoro-N-(4-nitrophenyl)benzamide
CID 51204698
methyl 4-[[3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 7137362
N-(4-bromophenyl)-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 7137416
N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429
N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide
CID 2852992
3-(4-ethoxyphenyl)-N-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 7137314
methyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 7137421
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
N-(3-fluoro-4-methylphenyl)-3-(4-methoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 7137394
2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 4500361

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 7137455) is 3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)n(-c2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is RMAAUCUPVZISKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN4O5/c18-13-7-11(5-6-14(13)19)22-16(25)12(8-20-17(22)26)15(24)21-9-1-3-10(4-2-9)23(27)28/h1-8H,(H,20,26)(H,21,24).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 404.74 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-N-(4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 7137455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).