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

C19H16N4O4 — CID 122262274

IUPACN-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIInChI=1S/C19H16N4O4/c1-27-17-7-5-13(6-8-17)18-10-15(21-12-22-18)11-20-19(24)14-3-2-4-16(9-14)23(25)26/h2-10,12H,11H2,1H3,(H,20,24)
InChIKeyQZGDPJTXVDBGJU-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.99
Rot. Bonds6

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

N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide (PubChem CID 122262274) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide
PubChem CID122262274
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC NameN-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIInChI=1S/C19H16N4O4/c1-27-17-7-5-13(6-8-17)18-10-15(21-12-22-18)11-20-19(24)14-3-2-4-16(9-14)23(25)26/h2-10,12H,11H2,1H3,(H,20,24)
InChIKeyQZGDPJTXVDBGJU-UHFFFAOYSA-N
XLogP2.99
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.99
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-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide
CID 122262254
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 122262586
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-[[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]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122262550
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]propanamide
CID 122262240
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 51056440
2-(4-methoxyphenyl)-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
CID 122261746

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide (CID 122262274) is N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide is COc1ccc(-c2cc(CNC(=O)c3cccc([N+](=O)[O-])c3)ncn2)cc1.
What is the InChIKey of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide?
The InChIKey is QZGDPJTXVDBGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-27-17-7-5-13(6-8-17)18-10-15(21-12-22-18)11-20-19(24)14-3-2-4-16(9-14)23(25)26/h2-10,12H,11H2,1H3,(H,20,24).
What are the key properties of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide?
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide has a molecular weight of 364.36 g/mol, XLogP of 2.99, 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]-3-nitrobenzamide is sourced from PubChem (CID 122262274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).