N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine

C13H13FN4O3 — CID 115505212

IUPACN-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(-c2ccc(OC)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H13FN4O3/c1-3-15-13-12(18(19)20)11(16-7-17-13)9-5-4-8(21-2)6-10(9)14/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyIERQJUDNRJIILS-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.63
Rot. Bonds5

About N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine

N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine (PubChem CID 115505212) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine
PubChem CID115505212
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC NameN-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(-c2ccc(OC)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H13FN4O3/c1-3-15-13-12(18(19)20)11(16-7-17-13)9-5-4-8(21-2)6-10(9)14/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyIERQJUDNRJIILS-UHFFFAOYSA-N
XLogP2.63
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.63
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'}

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Related Compounds

6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 45274364
6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80870491
6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23487153
N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80869488
6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine
CID 82804423
6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774
6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine
CID 105396181
6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 83135666
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152
4-chloro-5-ethyl-6-(2-fluoro-4-methoxyphenyl)pyrimidine
CID 115505187
6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 23487224
6-(3-fluoro-4-methylphenyl)-5-nitro-N-propylpyrimidin-4-amine
CID 115502718

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine (CID 115505212) is N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine is CCNc1ncnc(-c2ccc(OC)cc2F)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is IERQJUDNRJIILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-3-15-13-12(18(19)20)11(16-7-17-13)9-5-4-8(21-2)6-10(9)14/h4-7H,3H2,1-2H3,(H,15,16,17).
What are the key properties of N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine?
N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 292.27 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 115505212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).