2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane

C23H28FN3O2S — CID 142291898

IUPAC2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane
SMILESCCOc1cc(CNc2nccc(-c3ccccc3F)c2N)ccc1OC.CSC
InChIInChI=1S/C21H22FN3O2.C2H6S/c1-3-27-19-12-14(8-9-18(19)26-2)13-25-21-20(23)16(10-11-24-21)15-6-4-5-7-17(15)22;1-3-2/h4-12H,3,13,23H2,1-2H3,(H,24,25);1-2H3
InChIKeyKAKMAMYDUPHVHQ-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.47
Rot. Bonds7

About 2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane

2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane (PubChem CID 142291898) has the molecular formula C23H28FN3O2S and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane.

Molecular Properties

Compound Name2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane
PubChem CID142291898
Molecular FormulaC23H28FN3O2S
Molecular Weight429.56 g/mol
Exact Mass429.19
IUPAC Name2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane
SMILESCCOc1cc(CNc2nccc(-c3ccccc3F)c2N)ccc1OC.CSC
InChIInChI=1S/C21H22FN3O2.C2H6S/c1-3-27-19-12-14(8-9-18(19)26-2)13-25-21-20(23)16(10-11-24-21)15-6-4-5-7-17(15)22;1-3-2/h4-12H,3,13,23H2,1-2H3,(H,24,25);1-2H3
InChIKeyKAKMAMYDUPHVHQ-UHFFFAOYSA-N
XLogP5.47
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-amino-4-methoxyphenyl)methyl]-3-fluoropyridin-2-amine
CID 62735303
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,6-dimethylpyrazin-2-amine
CID 133471195
1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane
CID 142291989
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylaniline
CID 900370
N-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 39430215
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717191
N-[(3,4-difluorophenyl)methyl]-3-methoxypyridin-2-amine
CID 112547904
4-(2-fluorophenyl)-8-methoxyquinolin-5-amine
CID 10754354
N-[(4-ethoxy-3-methoxyphenyl)methyl]quinazolin-4-amine
CID 36835195
N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methoxyaniline
CID 28612218

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane?
The IUPAC name of 2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane (CID 142291898) is 2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane.
What is the SMILES notation for 2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane?
The canonical SMILES for 2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane is CCOc1cc(CNc2nccc(-c3ccccc3F)c2N)ccc1OC.CSC.
What is the InChIKey of 2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane?
The InChIKey is KAKMAMYDUPHVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2.C2H6S/c1-3-27-19-12-14(8-9-18(19)26-2)13-25-21-20(23)16(10-11-24-21)15-6-4-5-7-17(15)22;1-3-2/h4-12H,3,13,23H2,1-2H3,(H,24,25);1-2H3.
What are the key properties of 2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane?
2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane has a molecular weight of 429.56 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane is sourced from PubChem (CID 142291898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).