6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine

C12H11ClN4O2 — CID 62101847

IUPAC6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine
SMILESCCc1cccc(Nc2ncnc(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O2/c1-2-8-4-3-5-9(6-8)16-12-10(17(18)19)11(13)14-7-15-12/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyACTGMKIQQIGPQO-UHFFFAOYSA-N
MW278.70 g/mol
LogP3.34
Rot. Bonds4

About 6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine

6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 62101847) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine
PubChem CID62101847
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine
SMILESCCc1cccc(Nc2ncnc(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O2/c1-2-8-4-3-5-9(6-8)16-12-10(17(18)19)11(13)14-7-15-12/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyACTGMKIQQIGPQO-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
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

6-chloro-N-(3-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62100386
4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487347
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62101180
6-chloro-N-(4-methoxy-3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62100549
4-N-(2-chloro-3-pyridinyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483005
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292
4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23488339
4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482003
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
6-(2-tert-butylhydrazinyl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532548

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine (CID 62101847) is 6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine is CCc1cccc(Nc2ncnc(Cl)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is ACTGMKIQQIGPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-2-8-4-3-5-9(6-8)16-12-10(17(18)19)11(13)14-7-15-12/h3-7H,2H2,1H3,(H,14,15,16).
What are the key properties of 6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine?
6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 278.70 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62101847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).