3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde

C16H17F2N3O3 — CID 178073128

IUPAC3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde
SMILESCOc1ccc(CNc2cnc(C(C)(F)F)c(C=O)n2)c(OC)c1
InChIInChI=1S/C16H17F2N3O3/c1-16(17,18)15-12(9-22)21-14(8-20-15)19-7-10-4-5-11(23-2)6-13(10)24-3/h4-6,8-9H,7H2,1-3H3,(H,19,21)
InChIKeyFJJLJTNIPHXSSG-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.03
Rot. Bonds7

About 3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde

3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde (PubChem CID 178073128) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde
PubChem CID178073128
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde
SMILESCOc1ccc(CNc2cnc(C(C)(F)F)c(C=O)n2)c(OC)c1
InChIInChI=1S/C16H17F2N3O3/c1-16(17,18)15-12(9-22)21-14(8-20-15)19-7-10-4-5-11(23-2)6-13(10)24-3/h4-6,8-9H,7H2,1-3H3,(H,19,21)
InChIKeyFJJLJTNIPHXSSG-UHFFFAOYSA-N
XLogP3.03
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-6-methylquinoxalin-2-amine
CID 57476570
6-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]pyrazin-2-amine
CID 118510223
N-[(2,4-dimethoxyphenyl)methyl]-4,5-diiodopyridin-2-amine
CID 167328439
N-[(2,4-dimethoxyphenyl)methyl]pyrazin-2-amine
CID 60966861
4-N-[(2,4-dimethoxyphenyl)methyl]-2-(fluoromethyl)pyrimidine-4,6-diamine
CID 169247534
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate
CID 167514757
6-methoxy-N-[[2-methoxy-4-(methylamino)phenyl]methyl]quinoxalin-2-amine
CID 163752941
N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine;ethane
CID 145306239
methyl 2-[(2,4-dimethoxyphenyl)methylamino]pyridine-4-carboxylate
CID 39782603
4-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 80829199
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-(trifluoromethyl)quinolin-2-amine
CID 177288227

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde?
The IUPAC name of 3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde (CID 178073128) is 3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde.
What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde?
The canonical SMILES for 3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde is COc1ccc(CNc2cnc(C(C)(F)F)c(C=O)n2)c(OC)c1.
What is the InChIKey of 3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde?
The InChIKey is FJJLJTNIPHXSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3/c1-16(17,18)15-12(9-22)21-14(8-20-15)19-7-10-4-5-11(23-2)6-13(10)24-3/h4-6,8-9H,7H2,1-3H3,(H,19,21).
What are the key properties of 3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde?
3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde has a molecular weight of 337.33 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrazine-2-carbaldehyde is sourced from PubChem (CID 178073128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).