2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine

C19H20FN5OS — CID 17391813

IUPAC2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSCCCOc2ccccc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H20FN5OS/c20-14-7-9-15(10-8-14)22-19-24-17(23-18(21)25-19)13-27-12-4-11-26-16-5-2-1-3-6-16/h1-3,5-10H,4,11-13H2,(H3,21,22,23,24,25)
InChIKeyHPXJNLHNKCYWAJ-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.04
Rot. Bonds9

About 2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine

2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 17391813) has the molecular formula C19H20FN5OS and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
PubChem CID17391813
Molecular FormulaC19H20FN5OS
Molecular Weight385.47 g/mol
Exact Mass385.14
IUPAC Name2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSCCCOc2ccccc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H20FN5OS/c20-14-7-9-15(10-8-14)22-19-24-17(23-18(21)25-19)13-27-12-4-11-26-16-5-2-1-3-6-16/h1-3,5-10H,4,11-13H2,(H3,21,22,23,24,25)
InChIKeyHPXJNLHNKCYWAJ-UHFFFAOYSA-N
XLogP4.04
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 26635001
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 32965752
6-ethyl-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 142393995
2-N-(4-fluorophenyl)-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 35502155
6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 41016265
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-phenylpropanamide
CID 55506651
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26634815
6-[(4-methoxyphenoxy)methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 937121
2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 55443603
N-(4-fluorophenyl)-2-(3-phenoxypropylsulfanyl)acetamide
CID 7731614
2-N-(4-methoxyphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
CID 940705
6-[(2-methoxyphenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 60594077

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (CID 17391813) is 2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is Nc1nc(CSCCCOc2ccccc2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is HPXJNLHNKCYWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5OS/c20-14-7-9-15(10-8-14)22-19-24-17(23-18(21)25-19)13-27-12-4-11-26-16-5-2-1-3-6-16/h1-3,5-10H,4,11-13H2,(H3,21,22,23,24,25).
What are the key properties of 2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 385.47 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 17391813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).