4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine

C20H22FN5O3S — CID 11362457

IUPAC4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Sc2nc(NCC(OC)OC)nc(Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C20H22FN5O3S/c1-27-15-7-9-16(10-8-15)30-20-25-18(22-12-17(28-2)29-3)24-19(26-20)23-14-6-4-5-13(21)11-14/h4-11,17H,12H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyDSUCPWUKPQLLCH-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.94
Rot. Bonds10

About 4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine

4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine (PubChem CID 11362457) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine
PubChem CID11362457
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Sc2nc(NCC(OC)OC)nc(Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C20H22FN5O3S/c1-27-15-7-9-16(10-8-15)30-20-25-18(22-12-17(28-2)29-3)24-19(26-20)23-14-6-4-5-13(21)11-14/h4-11,17H,12H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyDSUCPWUKPQLLCH-UHFFFAOYSA-N
XLogP3.94
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 72753469
4-N-ethyl-2-N-(3-fluorophenyl)-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine
CID 80737117
methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11363675
methyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11374156
2-N-(3-fluorophenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895437
4-ethoxy-N-ethyl-6-(3-fluorophenyl)sulfanyl-1,3,5-triazin-2-amine
CID 80894947
4-N-(3-fluorophenyl)-6-N-(3-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878355
3-fluoro-N-[3-(4-methoxyphenoxy)propyl]aniline
CID 82096015
3-N-(3-fluorophenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954201
2-N-(3-fluorophenyl)-4-N-(3-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18580341
2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 59030065
4-[2-(3-fluoroanilino)-4-pyridinyl]-N-(2-methoxypropyl)pyrimidin-2-amine
CID 67388887

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine (CID 11362457) is 4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine is COc1ccc(Sc2nc(NCC(OC)OC)nc(Nc3cccc(F)c3)n2)cc1.
What is the InChIKey of 4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine?
The InChIKey is DSUCPWUKPQLLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-27-15-7-9-16(10-8-15)30-20-25-18(22-12-17(28-2)29-3)24-19(26-20)23-14-6-4-5-13(21)11-14/h4-11,17H,12H2,1-3H3,(H2,22,23,24,25,26).
What are the key properties of 4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine?
4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine has a molecular weight of 431.49 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-dimethoxyethyl)-2-N-(3-fluorophenyl)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11362457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).