5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide

C18H23FN4O2 — CID 59730293

IUPAC5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide
SMILESCCCCCCNCc1ccc(Oc2cnc(C(N)=O)cn2)c(F)c1
InChIInChI=1S/C18H23FN4O2/c1-2-3-4-5-8-21-10-13-6-7-16(14(19)9-13)25-17-12-22-15(11-23-17)18(20)24/h6-7,9,11-12,21H,2-5,8,10H2,1H3,(H2,20,24)
InChIKeyPNKBCQUMYPFWHE-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.18
Rot. Bonds10

About 5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide

5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide (PubChem CID 59730293) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide
PubChem CID59730293
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide
SMILESCCCCCCNCc1ccc(Oc2cnc(C(N)=O)cn2)c(F)c1
InChIInChI=1S/C18H23FN4O2/c1-2-3-4-5-8-21-10-13-6-7-16(14(19)9-13)25-17-12-22-15(11-23-17)18(20)24/h6-7,9,11-12,21H,2-5,8,10H2,1H3,(H2,20,24)
InChIKeyPNKBCQUMYPFWHE-UHFFFAOYSA-N
XLogP3.18
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-fluoro-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyrazine-2-carboxamide
CID 59730219
5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide
CID 142876363
5-[2-fluoro-4-[(4-methylpentylamino)methyl]phenoxy]pyridine-2-carboxamide
CID 59730177
3-[2-fluoro-4-[(hexylamino)methyl]phenoxy]-1,2-dihydropyrazine-6-carboxamide
CID 142890989
6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid
CID 87560034
5-[2-methyl-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]pyrazine-2-carboxamide
CID 59730314
5-[2-fluoro-4-[[2-(3-methylphenyl)ethylamino]methyl]phenoxy]pyridine-2-carboxamide
CID 59730229
methanesulfonic acid;6-[2-methoxy-4-(propylaminomethyl)phenoxy]pyridine-3-carboxamide
CID 87561327
N-[[6-(2,4-difluorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62297251
5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid
CID 115219038
5-[2-methoxy-4-[(N-pentylanilino)methyl]phenoxy]pyrazine-2-carboxamide
CID 67067235
4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid
CID 115218613

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide?
The IUPAC name of 5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide (CID 59730293) is 5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide is CCCCCCNCc1ccc(Oc2cnc(C(N)=O)cn2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide?
The InChIKey is PNKBCQUMYPFWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-2-3-4-5-8-21-10-13-6-7-16(14(19)9-13)25-17-12-22-15(11-23-17)18(20)24/h6-7,9,11-12,21H,2-5,8,10H2,1H3,(H2,20,24).
What are the key properties of 5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide?
5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[(hexylamino)methyl]phenoxy]pyrazine-2-carboxamide is sourced from PubChem (CID 59730293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).