(4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C21H19BrN6 — CID 136906269

IUPAC(4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCc1cc([C@H]2N=C(N)Nc3nc4ccccc4n32)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN6/c1-12-11-16(13(2)27(12)15-9-7-14(22)8-10-15)19-25-20(23)26-21-24-17-5-3-4-6-18(17)28(19)21/h3-11,19H,1-2H3,(H3,23,24,25,26)/t19-/m0/s1
InChIKeyLBNLQSCGAZIQIH-IBGZPJMESA-N
MW435.33 g/mol
LogP4.49
Rot. Bonds2

About (4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

(4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 136906269) has the molecular formula C21H19BrN6 and a molecular weight of 435.33 g/mol. Its IUPAC name is (4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID136906269
Molecular FormulaC21H19BrN6
Molecular Weight435.33 g/mol
Exact Mass434.09
IUPAC Name(4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCc1cc([C@H]2N=C(N)Nc3nc4ccccc4n32)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN6/c1-12-11-16(13(2)27(12)15-9-7-14(22)8-10-15)19-25-20(23)26-21-24-17-5-3-4-6-18(17)28(19)21/h3-11,19H,1-2H3,(H3,23,24,25,26)/t19-/m0/s1
InChIKeyLBNLQSCGAZIQIH-IBGZPJMESA-N
XLogP4.49
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3447536
4-(2-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3270126
(4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136890551
2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol
CID 137241853
(4R)-4-(2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136683267
(4S)-4-(2-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 941141
4-(8-methoxynaphthalen-1-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 4979744
(4R)-4-(3-methylphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136744858
4-(5-chloro-2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135629392
4-(4-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3865888
4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol
CID 135753724
2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-6-bromo-4-nitrophenol
CID 137241851

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of (4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 136906269) is (4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for (4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for (4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is Cc1cc([C@H]2N=C(N)Nc3nc4ccccc4n32)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of (4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is LBNLQSCGAZIQIH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19BrN6/c1-12-11-16(13(2)27(12)15-9-7-14(22)8-10-15)19-25-20(23)26-21-24-17-5-3-4-6-18(17)28(19)21/h3-11,19H,1-2H3,(H3,23,24,25,26)/t19-/m0/s1.
What are the key properties of (4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
(4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 435.33 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 136906269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).