6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine

C12H11ClN4O3 — CID 23477343

IUPAC6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCCOc1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11ClN4O3/c1-2-20-9-5-3-8(4-6-9)16-12-10(17(18)19)11(13)14-7-15-12/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyMTPRHMLCWKJJLW-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.18
Rot. Bonds5

About 6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine

6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine (PubChem CID 23477343) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
PubChem CID23477343
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCCOc1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11ClN4O3/c1-2-20-9-5-3-8(4-6-9)16-12-10(17(18)19)11(13)14-7-15-12/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyMTPRHMLCWKJJLW-UHFFFAOYSA-N
XLogP3.18
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-N-(3-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62100386
6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 62100522
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533544
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484014
N-(4-ethoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533536
2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533514
6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62101180
6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527248
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22533505
6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486597
6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine
CID 62101847

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine (CID 23477343) is 6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine is CCOc1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is MTPRHMLCWKJJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-2-20-9-5-3-8(4-6-9)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-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine?
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 294.70 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23477343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).