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

C19H15FN4O3 — CID 122262752

IUPACN-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCc2cc(-c3ccc(F)cc3)ncn2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15FN4O3/c1-12-2-3-14(8-18(12)24(26)27)19(25)21-10-16-9-17(23-11-22-16)13-4-6-15(20)7-5-13/h2-9,11H,10H2,1H3,(H,21,25)
InChIKeyIGOCQBAVEMWUAS-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.43
Rot. Bonds5

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

N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide (PubChem CID 122262752) has the molecular formula C19H15FN4O3 and a molecular weight of 366.35 g/mol. Its IUPAC name is N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide
PubChem CID122262752
Molecular FormulaC19H15FN4O3
Molecular Weight366.35 g/mol
Exact Mass366.11
IUPAC NameN-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCc2cc(-c3ccc(F)cc3)ncn2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15FN4O3/c1-12-2-3-14(8-18(12)24(26)27)19(25)21-10-16-9-17(23-11-22-16)13-4-6-15(20)7-5-13/h2-9,11H,10H2,1H3,(H,21,25)
InChIKeyIGOCQBAVEMWUAS-UHFFFAOYSA-N
XLogP3.43
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-4-methyl-3-nitrobenzamide
CID 122262254
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
CID 122262490
4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
CID 122261964
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]quinoxaline-6-carboxamide
CID 122263018
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide
CID 122262274
4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329175
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylpropanamide
CID 122262814
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide
CID 90516264
4-chloro-N-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]-3-nitrobenzamide
CID 90547511
N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methyl-3-nitrobenzamide
CID 94819249
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide (CID 122262752) is N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCc2cc(-c3ccc(F)cc3)ncn2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide?
The InChIKey is IGOCQBAVEMWUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3/c1-12-2-3-14(8-18(12)24(26)27)19(25)21-10-16-9-17(23-11-22-16)13-4-6-15(20)7-5-13/h2-9,11H,10H2,1H3,(H,21,25).
What are the key properties of N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide?
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide has a molecular weight of 366.35 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 122262752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).