[5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol

C18H25N7O — CID 138381705

IUPAC[5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1cccc(Nc2nc(N)nc(CN3CC4CNCC4(CO)C3)n2)c1
InChIInChI=1S/C18H25N7O/c1-12-3-2-4-14(5-12)21-17-23-15(22-16(19)24-17)8-25-7-13-6-20-9-18(13,10-25)11-26/h2-5,13,20,26H,6-11H2,1H3,(H3,19,21,22,23,24)
InChIKeyPZYARTGULCSUIQ-UHFFFAOYSA-N
MW355.45 g/mol
LogP0.52
Rot. Bonds5

About [5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol

[5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 138381705) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is [5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
PubChem CID138381705
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name[5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1cccc(Nc2nc(N)nc(CN3CC4CNCC4(CO)C3)n2)c1
InChIInChI=1S/C18H25N7O/c1-12-3-2-4-14(5-12)21-17-23-15(22-16(19)24-17)8-25-7-13-6-20-9-18(13,10-25)11-26/h2-5,13,20,26H,6-11H2,1H3,(H3,19,21,22,23,24)
InChIKeyPZYARTGULCSUIQ-UHFFFAOYSA-N
XLogP0.52
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol with MolForge

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Related Compounds

2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 667134
[(1R,5R,6S,7S)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 163307359
(1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70728127
[(1S,2S,4R)-7-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 165424480
(3aS,6aR)-5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 164690941
6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 95713138
2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 6987526
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3162730
6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3163546
(4aR,6R,7aR)-6-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
CID 135110175
(4-amino-6-anilino-1,3,5-triazin-2-yl)methanol
CID 117058513
6-methoxy-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 80754961

Frequently Asked Questions

What is the IUPAC name of [5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol (CID 138381705) is [5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol is Cc1cccc(Nc2nc(N)nc(CN3CC4CNCC4(CO)C3)n2)c1.
What is the InChIKey of [5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is PZYARTGULCSUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-12-3-2-4-14(5-12)21-17-23-15(22-16(19)24-17)8-25-7-13-6-20-9-18(13,10-25)11-26/h2-5,13,20,26H,6-11H2,1H3,(H3,19,21,22,23,24).
What are the key properties of [5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol?
[5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 355.45 g/mol, XLogP of 0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 138381705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).