benzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide

C16H21N7 — CID 651843

IUPACbenzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide
SMILESCCNc1nc(NC(C)C)nc(N(C#N)Cc2ccccc2)n1
InChIInChI=1S/C16H21N7/c1-4-18-14-20-15(19-12(2)3)22-16(21-14)23(11-17)10-13-8-6-5-7-9-13/h5-9,12H,4,10H2,1-3H3,(H2,18,19,20,21,22)
InChIKeyZIZBYLAFDVCMBO-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.61
Rot. Bonds7

About benzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide

benzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide (PubChem CID 651843) has the molecular formula C16H21N7 and a molecular weight of 311.39 g/mol. Its IUPAC name is benzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide.

Molecular Properties

Compound Namebenzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide
PubChem CID651843
Molecular FormulaC16H21N7
Molecular Weight311.39 g/mol
Exact Mass311.19
IUPAC Namebenzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide
SMILESCCNc1nc(NC(C)C)nc(N(C#N)Cc2ccccc2)n1
InChIInChI=1S/C16H21N7/c1-4-18-14-20-15(19-12(2)3)22-16(21-14)23(11-17)10-13-8-6-5-7-9-13/h5-9,12H,4,10H2,1-3H3,(H2,18,19,20,21,22)
InChIKeyZIZBYLAFDVCMBO-UHFFFAOYSA-N
XLogP2.61
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

Almitrine
CID 33887
N-Allyl-N'-benzyl-6-ethoxy-[1,3,5]triazine-2,4-diamine
CID 3121126
4-N-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine
CID 9864569
2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 44393045
N-benzyl-N'-(tert-butyl)-6-chloro-1,3,5-triazine-2,4-diamine
CID 778757
1,3,5-Triazine-2,4-diamine, N-(phenylmethyl)-
CID 77707
1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-phenylethyl)-
CID 183316
6-Chloro-N-ethyl-N-((1R)-1-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 184137
1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-phenylethyl)-, (S)-
CID 184138
2-N-(1-phenylethyl)-4-N-(3-phenylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 44393001
2-N-[1-(4-fluorophenyl)ethyl]-4-N-(2-phenylethyl)-1,3,5-triazine-2,4,6-triamine
CID 44393075
2-N-tert-butyl-4-N-[(2,6-dimethylphenyl)methyl]-6-N-propyl-1,3,5-triazine-2,4,6-triamine
CID 44525617

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide?
The IUPAC name of benzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide (CID 651843) is benzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide.
What is the SMILES notation for benzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide?
The canonical SMILES for benzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide is CCNc1nc(NC(C)C)nc(N(C#N)Cc2ccccc2)n1.
What is the InChIKey of benzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide?
The InChIKey is ZIZBYLAFDVCMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7/c1-4-18-14-20-15(19-12(2)3)22-16(21-14)23(11-17)10-13-8-6-5-7-9-13/h5-9,12H,4,10H2,1-3H3,(H2,18,19,20,21,22).
What are the key properties of benzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide?
benzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide has a molecular weight of 311.39 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyanamide is sourced from PubChem (CID 651843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).