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

C19H18N6O — CID 135831057

IUPAC(4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCOc1ccc2c(c1)c([C@H]1N=C(N)Nc3nc4ccccc4n31)cn2C
InChIInChI=1S/C19H18N6O/c1-24-10-13(12-9-11(26-2)7-8-15(12)24)17-22-18(20)23-19-21-14-5-3-4-6-16(14)25(17)19/h3-10,17H,1-2H3,(H3,20,21,22,23)/t17-/m0/s1
InChIKeyFIZWMCLQSFCKDM-KRWDZBQOSA-N
MW346.39 g/mol
LogP2.82
Rot. Bonds2

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

(4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 135831057) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is (4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name(4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID135831057
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name(4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCOc1ccc2c(c1)c([C@H]1N=C(N)Nc3nc4ccccc4n31)cn2C
InChIInChI=1S/C19H18N6O/c1-24-10-13(12-9-11(26-2)7-8-15(12)24)17-22-18(20)23-19-21-14-5-3-4-6-16(14)25(17)19/h3-10,17H,1-2H3,(H3,20,21,22,23)/t17-/m0/s1
InChIKeyFIZWMCLQSFCKDM-KRWDZBQOSA-N
XLogP2.82
TPSA82.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3865888
4-(2-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3270126
4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 5019552
2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol
CID 135799493
4-(8-methoxynaphthalen-1-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 4979744
(4R)-4-(7-methoxy-2H-chromen-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135911114
(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
(4R)-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136674369
4-naphthalen-2-yl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135843390
5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxyphenol
CID 135645514
4-(5-chloro-2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135629392

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of (4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 135831057) is (4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for (4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for (4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is COc1ccc2c(c1)c([C@H]1N=C(N)Nc3nc4ccccc4n31)cn2C.
What is the InChIKey of (4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is FIZWMCLQSFCKDM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N6O/c1-24-10-13(12-9-11(26-2)7-8-15(12)24)17-22-18(20)23-19-21-14-5-3-4-6-16(14)25(17)19/h3-10,17H,1-2H3,(H3,20,21,22,23)/t17-/m0/s1.
What are the key properties of (4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
(4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 346.39 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 135831057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).