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

C21H20N4O5 — CID 90515756

IUPACN-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide
SMILESCOc1ccc(-c2cc(=O)n(CCNC(=O)c3ccc(C)c([N+](=O)[O-])c3)cn2)cc1
InChIInChI=1S/C21H20N4O5/c1-14-3-4-16(11-19(14)25(28)29)21(27)22-9-10-24-13-23-18(12-20(24)26)15-5-7-17(30-2)8-6-15/h3-8,11-13H,9-10H2,1-2H3,(H,22,27)
InChIKeyJWWQVQCYFULHJC-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.57
Rot. Bonds7

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

N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide (PubChem CID 90515756) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide
PubChem CID90515756
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC NameN-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide
SMILESCOc1ccc(-c2cc(=O)n(CCNC(=O)c3ccc(C)c([N+](=O)[O-])c3)cn2)cc1
InChIInChI=1S/C21H20N4O5/c1-14-3-4-16(11-19(14)25(28)29)21(27)22-9-10-24-13-23-18(12-20(24)26)15-5-7-17(30-2)8-6-15/h3-8,11-13H,9-10H2,1-2H3,(H,22,27)
InChIKeyJWWQVQCYFULHJC-UHFFFAOYSA-N
XLogP2.57
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 90515891
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide
CID 122262254
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90515938
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-dimethoxybenzamide
CID 90516111
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 90516097
3-nitro-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzamide
CID 90515527
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 121106541
2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515797
2-(4-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515745
2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide
CID 90515800
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide
CID 90515898

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide (CID 90515756) is N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide is COc1ccc(-c2cc(=O)n(CCNC(=O)c3ccc(C)c([N+](=O)[O-])c3)cn2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is JWWQVQCYFULHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-14-3-4-16(11-19(14)25(28)29)21(27)22-9-10-24-13-23-18(12-20(24)26)15-5-7-17(30-2)8-6-15/h3-8,11-13H,9-10H2,1-2H3,(H,22,27).
What are the key properties of N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide?
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 408.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 90515756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).