2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide

C19H19ClN6OS — CID 55436713

IUPAC2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide
SMILESCC(SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H19ClN6OS/c1-12(17(27)23-15-10-6-5-9-14(15)20)28-11-16-24-18(21)26-19(25-16)22-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,23,27)(H3,21,22,24,25,26)
InChIKeyVEBHYYLDFNEQEP-UHFFFAOYSA-N
MW414.92 g/mol
LogP4.11
Rot. Bonds7

About 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide

2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide (PubChem CID 55436713) has the molecular formula C19H19ClN6OS and a molecular weight of 414.92 g/mol. Its IUPAC name is 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide
PubChem CID55436713
Molecular FormulaC19H19ClN6OS
Molecular Weight414.92 g/mol
Exact Mass414.10
IUPAC Name2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide
SMILESCC(SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H19ClN6OS/c1-12(17(27)23-15-10-6-5-9-14(15)20)28-11-16-24-18(21)26-19(25-16)22-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,23,27)(H3,21,22,24,25,26)
InChIKeyVEBHYYLDFNEQEP-UHFFFAOYSA-N
XLogP4.11
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-phenylpropanamide
CID 55506651
(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide
CID 26634453
(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 32515326
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one
CID 24512368
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 16576571
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
CID 41022283
(2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide
CID 41187420
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 8970304
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
CID 40789333
2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
CID 41259748
2-(4-aminobutylsulfanyl)-N-(2-chlorophenyl)propanamide
CID 82180215
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-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide?
The IUPAC name of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide (CID 55436713) is 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide.
What is the SMILES notation for 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide?
The canonical SMILES for 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide is CC(SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide?
The InChIKey is VEBHYYLDFNEQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6OS/c1-12(17(27)23-15-10-6-5-9-14(15)20)28-11-16-24-18(21)26-19(25-16)22-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,23,27)(H3,21,22,24,25,26).
What are the key properties of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide?
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide has a molecular weight of 414.92 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide is sourced from PubChem (CID 55436713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).