5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide

C19H15ClN4O3 — CID 66586928

IUPAC5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide
SMILESCc1ccc(-c2cnc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])nc2)cc1C
InChIInChI=1S/C19H15ClN4O3/c1-11-3-4-13(7-12(11)2)14-9-21-19(22-10-14)23-18(25)16-8-15(20)5-6-17(16)24(26)27/h3-10H,1-2H3,(H,21,22,23,25)
InChIKeyNKVNYEDXVKVWEU-UHFFFAOYSA-N
MW382.81 g/mol
LogP4.57
Rot. Bonds4

About 5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide

5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide (PubChem CID 66586928) has the molecular formula C19H15ClN4O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is 5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide
PubChem CID66586928
Molecular FormulaC19H15ClN4O3
Molecular Weight382.81 g/mol
Exact Mass382.08
IUPAC Name5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide
SMILESCc1ccc(-c2cnc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])nc2)cc1C
InChIInChI=1S/C19H15ClN4O3/c1-11-3-4-13(7-12(11)2)14-9-21-19(22-10-14)23-18(25)16-8-15(20)5-6-17(16)24(26)27/h3-10H,1-2H3,(H,21,22,23,25)
InChIKeyNKVNYEDXVKVWEU-UHFFFAOYSA-N
XLogP4.57
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 54.57
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

5-chloro-N-(4-methyl-1H-pyrazol-5-yl)-2-nitrobenzamide
CID 115629952
5-chloro-N-(2-methylphenyl)-2-nitrobenzamide
CID 2599162
5-chloro-N-(4-fluoro-2-methylphenyl)-2-nitrobenzamide
CID 8866239
5-amino-N-(5-chloro-2-methylphenyl)-2-nitrobenzamide
CID 62152485
5-chloro-N-(5-chloropyrazin-2-yl)-2-nitrobenzamide
CID 107595832
5-chloro-N-(3,5-dichlorophenyl)-2-nitrobenzamide
CID 4556863
5-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide
CID 113218119
5-chloro-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7192936
4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 24568671
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
N-acetyl-5-chloro-2-nitrobenzamide
CID 61216177
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
CID 134120931

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide (CID 66586928) is 5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide is Cc1ccc(-c2cnc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])nc2)cc1C.
What is the InChIKey of 5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide?
The InChIKey is NKVNYEDXVKVWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3/c1-11-3-4-13(7-12(11)2)14-9-21-19(22-10-14)23-18(25)16-8-15(20)5-6-17(16)24(26)27/h3-10H,1-2H3,(H,21,22,23,25).
What are the key properties of 5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide?
5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide has a molecular weight of 382.81 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 66586928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).