N-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine

C21H19BrN8S2 — CID 4137872

IUPACN-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine
SMILESCc1cc(C)nc(Sc2nc(Nc3ccc(Br)cc3)nc(Sc3nc(C)cc(C)n3)n2)n1
InChIInChI=1S/C21H19BrN8S2/c1-11-9-12(2)24-18(23-11)31-20-28-17(27-16-7-5-15(22)6-8-16)29-21(30-20)32-19-25-13(3)10-14(4)26-19/h5-10H,1-4H3,(H,27,28,29,30)
InChIKeyUPAOIMOEIZLYFL-UHFFFAOYSA-N
MW527.48 g/mol
LogP5.49
Rot. Bonds6

About N-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine

N-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine (PubChem CID 4137872) has the molecular formula C21H19BrN8S2 and a molecular weight of 527.48 g/mol. Its IUPAC name is N-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine
PubChem CID4137872
Molecular FormulaC21H19BrN8S2
Molecular Weight527.48 g/mol
Exact Mass526.04
IUPAC NameN-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine
SMILESCc1cc(C)nc(Sc2nc(Nc3ccc(Br)cc3)nc(Sc3nc(C)cc(C)n3)n2)n1
InChIInChI=1S/C21H19BrN8S2/c1-11-9-12(2)24-18(23-11)31-20-28-17(27-16-7-5-15(22)6-8-16)29-21(30-20)32-19-25-13(3)10-14(4)26-19/h5-10H,1-4H3,(H,27,28,29,30)
InChIKeyUPAOIMOEIZLYFL-UHFFFAOYSA-N
XLogP5.49
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide
CID 108743598
2-N-(4-bromophenyl)-4-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928671
4-chloro-N-(4-methylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine
CID 141495635
4-[(4,6-dimethylpyrimidin-2-yl)amino]phenol
CID 741703
2-N-(4-bromophenyl)-4-N-butan-2-yl-6-methylpyrimidine-2,4-diamine
CID 112908969
4-N-(4-bromophenyl)-2-N-(3-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929746
2-(4-bromoanilino)-6-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109335162
4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine
CID 174869921
4-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928421
(2S)-N-(4-bromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 1132604
4,6-dimethyl-N-(4-propan-2-yloxyphenyl)pyrimidin-2-amine;hydrochloride
CID 18590620
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]formamide
CID 168650971

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine?
The IUPAC name of N-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine (CID 4137872) is N-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine?
The canonical SMILES for N-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine is Cc1cc(C)nc(Sc2nc(Nc3ccc(Br)cc3)nc(Sc3nc(C)cc(C)n3)n2)n1.
What is the InChIKey of N-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine?
The InChIKey is UPAOIMOEIZLYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN8S2/c1-11-9-12(2)24-18(23-11)31-20-28-17(27-16-7-5-15(22)6-8-16)29-21(30-20)32-19-25-13(3)10-14(4)26-19/h5-10H,1-4H3,(H,27,28,29,30).
What are the key properties of N-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine?
N-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine has a molecular weight of 527.48 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4,6-bis[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 4137872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).