2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline

C19H17ClN4O2 — CID 133341403

IUPAC2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline
SMILESCc1cc(NC(C)c2ccc(-c3cncnc3)cc2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN4O2/c1-12-7-18(17(20)8-19(12)24(25)26)23-13(2)14-3-5-15(6-4-14)16-9-21-11-22-10-16/h3-11,13,23H,1-2H3
InChIKeyCONBNNQWOPJFDI-UHFFFAOYSA-N
MW368.82 g/mol
LogP5.19
Rot. Bonds5

About 2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline

2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline (PubChem CID 133341403) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline.

Molecular Properties

Compound Name2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline
PubChem CID133341403
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline
SMILESCc1cc(NC(C)c2ccc(-c3cncnc3)cc2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN4O2/c1-12-7-18(17(20)8-19(12)24(25)26)23-13(2)14-3-5-15(6-4-14)16-9-21-11-22-10-16/h3-11,13,23H,1-2H3
InChIKeyCONBNNQWOPJFDI-UHFFFAOYSA-N
XLogP5.19
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.82
LogP ≤ 55.19
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

2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
CID 133340835
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 66076599
2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide
CID 95906208
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 65469894
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
CID 116650602
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
CID 43686195
3-methyl-N-[1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 62477233
N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline
CID 116650528
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline
CID 43686042

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline?
The IUPAC name of 2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline (CID 133341403) is 2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline.
What is the SMILES notation for 2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline?
The canonical SMILES for 2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline is Cc1cc(NC(C)c2ccc(-c3cncnc3)cc2)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline?
The InChIKey is CONBNNQWOPJFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-12-7-18(17(20)8-19(12)24(25)26)23-13(2)14-3-5-15(6-4-14)16-9-21-11-22-10-16/h3-11,13,23H,1-2H3.
What are the key properties of 2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline?
2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline has a molecular weight of 368.82 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline is sourced from PubChem (CID 133341403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).