6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

C19H20FN5OS — CID 26635001

IUPAC6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCOc1ccccc1CSCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H20FN5OS/c1-2-26-16-6-4-3-5-13(16)11-27-12-17-23-18(21)25-19(24-17)22-15-9-7-14(20)8-10-15/h3-10H,2,11-12H2,1H3,(H3,21,22,23,24,25)
InChIKeyZYIRHMSRYIUDOQ-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.17
Rot. Bonds8

About 6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 26635001) has the molecular formula C19H20FN5OS and a molecular weight of 385.47 g/mol. Its IUPAC name is 6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID26635001
Molecular FormulaC19H20FN5OS
Molecular Weight385.47 g/mol
Exact Mass385.14
IUPAC Name6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCOc1ccccc1CSCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H20FN5OS/c1-2-26-16-6-4-3-5-13(16)11-27-12-17-23-18(21)25-19(24-17)22-15-9-7-14(20)8-10-15/h3-10H,2,11-12H2,1H3,(H3,21,22,23,24,25)
InChIKeyZYIRHMSRYIUDOQ-UHFFFAOYSA-N
XLogP4.17
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
CID 17391813
6-ethyl-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 142393995
2-N-(4-fluorophenyl)-6-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1,3,5-triazine-2,4-diamine
CID 26300352
2-N-(4-fluorophenyl)-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 35502155
6-[(2-methoxyphenyl)methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17409436
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-phenylpropanamide
CID 55506651
6-[(2-methoxyphenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 60594077
2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 55443603
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 32965752
6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 9473852
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 26634960
6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 39415790

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 26635001) is 6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is CCOc1ccccc1CSCc1nc(N)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ZYIRHMSRYIUDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5OS/c1-2-26-16-6-4-3-5-13(16)11-27-12-17-23-18(21)25-19(24-17)22-15-9-7-14(20)8-10-15/h3-10H,2,11-12H2,1H3,(H3,21,22,23,24,25).
What are the key properties of 6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 385.47 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 26635001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).