N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide

C20H18N4O4 — CID 122262254

IUPACN-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)ncn2)cc1
InChIInChI=1S/C20H18N4O4/c1-13-3-4-15(9-19(13)24(26)27)20(25)21-11-16-10-18(23-12-22-16)14-5-7-17(28-2)8-6-14/h3-10,12H,11H2,1-2H3,(H,21,25)
InChIKeyARCOPDICTAXBRT-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.30
Rot. Bonds6

About N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide

N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide (PubChem CID 122262254) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide
PubChem CID122262254
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC NameN-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)ncn2)cc1
InChIInChI=1S/C20H18N4O4/c1-13-3-4-15(9-19(13)24(26)27)20(25)21-11-16-10-18(23-12-22-16)14-5-7-17(28-2)8-6-14/h3-10,12H,11H2,1-2H3,(H,21,25)
InChIKeyARCOPDICTAXBRT-UHFFFAOYSA-N
XLogP3.30
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.30
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-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
CID 122262490
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide
CID 122262752
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide
CID 122262274
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-dimethylbenzamide
CID 122262330
4-chloro-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]benzamide
CID 122262337
3,4-diethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]benzamide
CID 122262265
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide
CID 90515756
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122262550
4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
CID 122261964
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 122262407
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 122262463
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]propanamide
CID 122262240

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide (CID 122262254) is N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide is COc1ccc(-c2cc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)ncn2)cc1.
What is the InChIKey of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide?
The InChIKey is ARCOPDICTAXBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-13-3-4-15(9-19(13)24(26)27)20(25)21-11-16-10-18(23-12-22-16)14-5-7-17(28-2)8-6-14/h3-10,12H,11H2,1-2H3,(H,21,25).
What are the key properties of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide?
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide has a molecular weight of 378.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 122262254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).