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

C19H19BrN6OS — CID 26634453

IUPAC(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide
SMILESC[C@H](SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H19BrN6OS/c1-12(17(27)22-15-9-5-6-13(20)10-15)28-11-16-24-18(21)26-19(25-16)23-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,22,27)(H3,21,23,24,25,26)/t12-/m0/s1
InChIKeyPEUUQFVKNMIFRY-LBPRGKRZSA-N
MW459.37 g/mol
LogP4.22
Rot. Bonds7

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

(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide (PubChem CID 26634453) has the molecular formula C19H19BrN6OS and a molecular weight of 459.37 g/mol. Its IUPAC name is (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide
PubChem CID26634453
Molecular FormulaC19H19BrN6OS
Molecular Weight459.37 g/mol
Exact Mass458.05
IUPAC Name(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide
SMILESC[C@H](SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H19BrN6OS/c1-12(17(27)22-15-9-5-6-13(20)10-15)28-11-16-24-18(21)26-19(25-16)23-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,22,27)(H3,21,23,24,25,26)/t12-/m0/s1
InChIKeyPEUUQFVKNMIFRY-LBPRGKRZSA-N
XLogP4.22
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.22
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
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2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide
CID 55436713
(2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide
CID 1095209
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one
CID 24512368
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate
CID 7778523
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide
CID 51586421
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
CID 41022283
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8970967
N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
CID 86910231
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 8970304
6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide?
The IUPAC name of (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide (CID 26634453) is (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide is C[C@H](SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide?
The InChIKey is PEUUQFVKNMIFRY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19BrN6OS/c1-12(17(27)22-15-9-5-6-13(20)10-15)28-11-16-24-18(21)26-19(25-16)23-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,22,27)(H3,21,23,24,25,26)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide?
(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide has a molecular weight of 459.37 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide is sourced from PubChem (CID 26634453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).