(4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C18H18BrN5O — CID 136890551

IUPAC(4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCCCOc1ccc(Br)cc1[C@@H]1N=C(N)Nc2nc3ccccc3n21
InChIInChI=1S/C18H18BrN5O/c1-2-9-25-15-8-7-11(19)10-12(15)16-22-17(20)23-18-21-13-5-3-4-6-14(13)24(16)18/h3-8,10,16H,2,9H2,1H3,(H3,20,21,22,23)/t16-/m1/s1
InChIKeyNYSLPPAOCXOEQG-MRXNPFEDSA-N
MW400.28 g/mol
LogP3.87
Rot. Bonds4

About (4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

(4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 136890551) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is (4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name(4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID136890551
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name(4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCCCOc1ccc(Br)cc1[C@@H]1N=C(N)Nc2nc3ccccc3n21
InChIInChI=1S/C18H18BrN5O/c1-2-9-25-15-8-7-11(19)10-12(15)16-22-17(20)23-18-21-13-5-3-4-6-14(13)24(16)18/h3-8,10,16H,2,9H2,1H3,(H3,20,21,22,23)/t16-/m1/s1
InChIKeyNYSLPPAOCXOEQG-MRXNPFEDSA-N
XLogP3.87
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-(4-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136911305
4-(3-ethoxy-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135680691
4-(2-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3270126
(4R)-4-(2-prop-2-enoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136890617
(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
2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol
CID 135799493
4-(4-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3865888
2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol
CID 137241853
(4S)-4-(2-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 941141
(4R)-4-(2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136683267
4-(8-methoxynaphthalen-1-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 4979744
4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135570262

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of (4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 136890551) is (4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for (4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for (4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is CCCOc1ccc(Br)cc1[C@@H]1N=C(N)Nc2nc3ccccc3n21.
What is the InChIKey of (4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is NYSLPPAOCXOEQG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18BrN5O/c1-2-9-25-15-8-7-11(19)10-12(15)16-22-17(20)23-18-21-13-5-3-4-6-14(13)24(16)18/h3-8,10,16H,2,9H2,1H3,(H3,20,21,22,23)/t16-/m1/s1.
What are the key properties of (4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
(4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 400.28 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5-bromo-2-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 136890551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).