4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine

C18H22ClFN4O3 — CID 22052227

IUPAC4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine
SMILESCCC(COC)Nc1nccc(-c2cc(F)c(N(C)C)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C18H22ClFN4O3/c1-5-11(10-27-4)22-18-17(24(25)26)12(6-7-21-18)13-8-15(20)16(23(2)3)9-14(13)19/h6-9,11H,5,10H2,1-4H3,(H,21,22)
InChIKeyGDDCUPGNYURXMD-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.35
Rot. Bonds8

About 4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine

4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine (PubChem CID 22052227) has the molecular formula C18H22ClFN4O3 and a molecular weight of 396.85 g/mol. Its IUPAC name is 4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine
PubChem CID22052227
Molecular FormulaC18H22ClFN4O3
Molecular Weight396.85 g/mol
Exact Mass396.14
IUPAC Name4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine
SMILESCCC(COC)Nc1nccc(-c2cc(F)c(N(C)C)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C18H22ClFN4O3/c1-5-11(10-27-4)22-18-17(24(25)26)12(6-7-21-18)13-8-15(20)16(23(2)3)9-14(13)19/h6-9,11H,5,10H2,1-4H3,(H,21,22)
InChIKeyGDDCUPGNYURXMD-UHFFFAOYSA-N
XLogP4.35
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine?
The IUPAC name of 4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine (CID 22052227) is 4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine.
What is the SMILES notation for 4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine?
The canonical SMILES for 4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine is CCC(COC)Nc1nccc(-c2cc(F)c(N(C)C)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine?
The InChIKey is GDDCUPGNYURXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O3/c1-5-11(10-27-4)22-18-17(24(25)26)12(6-7-21-18)13-8-15(20)16(23(2)3)9-14(13)19/h6-9,11H,5,10H2,1-4H3,(H,21,22).
What are the key properties of 4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine?
4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine has a molecular weight of 396.85 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(dimethylamino)-5-fluorophenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine is sourced from PubChem (CID 22052227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).