3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline

C12H11ClN4O2 — CID 104835768

IUPAC3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline
SMILESCc1nccc(CNc2cccc(Cl)c2[N+](=O)[O-])n1
InChIInChI=1S/C12H11ClN4O2/c1-8-14-6-5-9(16-8)7-15-11-4-2-3-10(13)12(11)17(18)19/h2-6,15H,7H2,1H3
InChIKeyGIFKMXUVYDIBSA-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.96
Rot. Bonds4

About 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline

3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline (PubChem CID 104835768) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline
PubChem CID104835768
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline
SMILESCc1nccc(CNc2cccc(Cl)c2[N+](=O)[O-])n1
InChIInChI=1S/C12H11ClN4O2/c1-8-14-6-5-9(16-8)7-15-11-4-2-3-10(13)12(11)17(18)19/h2-6,15H,7H2,1H3
InChIKeyGIFKMXUVYDIBSA-UHFFFAOYSA-N
XLogP2.96
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.96
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-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide
CID 62496023
3-chloro-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-2-nitroaniline
CID 142541469
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168582038
3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 104835684
3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile
CID 104713508
2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile
CID 47283353
2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747320
2-methoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 62747520
2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine
CID 178028899
4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 104839420
3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 104835702
3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline
CID 104836032

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline?
The IUPAC name of 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline (CID 104835768) is 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline?
The canonical SMILES for 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline is Cc1nccc(CNc2cccc(Cl)c2[N+](=O)[O-])n1.
What is the InChIKey of 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline?
The InChIKey is GIFKMXUVYDIBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-8-14-6-5-9(16-8)7-15-11-4-2-3-10(13)12(11)17(18)19/h2-6,15H,7H2,1H3.
What are the key properties of 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline?
3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline has a molecular weight of 278.70 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 104835768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).