ethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate

C16H19BrClN5O2S — CID 102156853

IUPACethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)Nc1nc(Cl)nc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C16H19BrClN5O2S/c1-3-25-13(24)12(8-9-26-2)20-16-22-14(18)21-15(23-16)19-11-6-4-10(17)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H2,19,20,21,22,23)/t12-/m0/s1
InChIKeyPNXXGJOJNJQQDV-LBPRGKRZSA-N
MW460.79 g/mol
LogP4.13
Rot. Bonds9

About ethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate

ethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate (PubChem CID 102156853) has the molecular formula C16H19BrClN5O2S and a molecular weight of 460.79 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate
PubChem CID102156853
Molecular FormulaC16H19BrClN5O2S
Molecular Weight460.79 g/mol
Exact Mass459.01
IUPAC Nameethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)Nc1nc(Cl)nc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C16H19BrClN5O2S/c1-3-25-13(24)12(8-9-26-2)20-16-22-14(18)21-15(23-16)19-11-6-4-10(17)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H2,19,20,21,22,23)/t12-/m0/s1
InChIKeyPNXXGJOJNJQQDV-LBPRGKRZSA-N
XLogP4.13
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.79
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate (CID 102156853) is ethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)Nc1nc(Cl)nc(Nc2ccc(Br)cc2)n1.
What is the InChIKey of ethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate?
The InChIKey is PNXXGJOJNJQQDV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19BrClN5O2S/c1-3-25-13(24)12(8-9-26-2)20-16-22-14(18)21-15(23-16)19-11-6-4-10(17)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H2,19,20,21,22,23)/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate?
ethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate has a molecular weight of 460.79 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 102156853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).