(4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C18H14ClN5O — CID 135881884

IUPAC(4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=N[C@H](C2=Cc3cc(Cl)ccc3OC2)n2c(nc3ccccc32)N1
InChIInChI=1S/C18H14ClN5O/c19-12-5-6-15-10(8-12)7-11(9-25-15)16-22-17(20)23-18-21-13-3-1-2-4-14(13)24(16)18/h1-8,16H,9H2,(H3,20,21,22,23)/t16-/m0/s1
InChIKeyANOJCCJUGORJOD-INIZCTEOSA-N
MW351.80 g/mol
LogP3.40
Rot. Bonds1

About (4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

(4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 135881884) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is (4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name(4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID135881884
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name(4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=N[C@H](C2=Cc3cc(Cl)ccc3OC2)n2c(nc3ccccc32)N1
InChIInChI=1S/C18H14ClN5O/c19-12-5-6-15-10(8-12)7-11(9-25-15)16-22-17(20)23-18-21-13-3-1-2-4-14(13)24(16)18/h1-8,16H,9H2,(H3,20,21,22,23)/t16-/m0/s1
InChIKeyANOJCCJUGORJOD-INIZCTEOSA-N
XLogP3.40
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-(2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136752412
(4R)-4-(7-methoxy-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135911114
4-(5-chloro-2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135629392
(4R)-4-(4-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 901239
(4S)-4-(2-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 941141
5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol
CID 135885787
4-(2-chloro-6-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 5005919
(4R)-4-(2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136683267
(4R)-4-(3-methylphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136744858
4-naphthalen-2-yl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135843390
(4S)-4-(furan-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 947229
4-(1-benzofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135549280

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of (4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 135881884) is (4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for (4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for (4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is NC1=N[C@H](C2=Cc3cc(Cl)ccc3OC2)n2c(nc3ccccc32)N1.
What is the InChIKey of (4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is ANOJCCJUGORJOD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14ClN5O/c19-12-5-6-15-10(8-12)7-11(9-25-15)16-22-17(20)23-18-21-13-3-1-2-4-14(13)24(16)18/h1-8,16H,9H2,(H3,20,21,22,23)/t16-/m0/s1.
What are the key properties of (4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
(4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 351.80 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(6-chloro-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 135881884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).