6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

C17H17ClN6S — CID 98677477

IUPAC6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESC[C@H](SCc1ccc(Cl)nc1)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H17ClN6S/c1-11(25-10-12-7-8-14(18)20-9-12)15-22-16(19)24-17(23-15)21-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H3,19,21,22,23,24)/t11-/m0/s1
InChIKeyFOGSBBLHYUHJMQ-NSHDSACASA-N
MW372.89 g/mol
LogP4.24
Rot. Bonds6

About 6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 98677477) has the molecular formula C17H17ClN6S and a molecular weight of 372.89 g/mol. Its IUPAC name is 6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID98677477
Molecular FormulaC17H17ClN6S
Molecular Weight372.89 g/mol
Exact Mass372.09
IUPAC Name6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESC[C@H](SCc1ccc(Cl)nc1)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H17ClN6S/c1-11(25-10-12-7-8-14(18)20-9-12)15-22-16(19)24-17(23-15)21-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H3,19,21,22,23,24)/t11-/m0/s1
InChIKeyFOGSBBLHYUHJMQ-NSHDSACASA-N
XLogP4.24
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.89
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

6-[(1R)-1-[(3-methylphenyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 25408804
6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 41016265
6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 71934402
2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
CID 41259748
6-[(1R)-1-(2-fluorophenyl)sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 51927587
N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide
CID 42926588
6-[1-[2-(2,5-dimethylphenoxy)ethylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 18229181
6-[1-(methylamino)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 18126026
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 16576571
2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 25337628
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 42926593
2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine
CID 9454040

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 98677477) is 6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is C[C@H](SCc1ccc(Cl)nc1)c1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of 6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is FOGSBBLHYUHJMQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H17ClN6S/c1-11(25-10-12-7-8-14(18)20-9-12)15-22-16(19)24-17(23-15)21-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H3,19,21,22,23,24)/t11-/m0/s1.
What are the key properties of 6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 372.89 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 98677477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).