[4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate

C17H19N7O — CID 177284860

IUPAC[4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate
SMILES[H]/N=C(/OCc1nc(N)nc(Nc2ccc3ccccc3c2)n1)N(C)C
InChIInChI=1S/C17H19N7O/c1-24(2)16(19)25-10-14-21-15(18)23-17(22-14)20-13-8-7-11-5-3-4-6-12(11)9-13/h3-9,19H,10H2,1-2H3,(H3,18,20,21,22,23)/b19-16+
InChIKeyWHHBWNJVPPMWIR-KNTRCKAVSA-N
MW337.39 g/mol
LogP2.36
Rot. Bonds4

About [4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate

[4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate (PubChem CID 177284860) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is [4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate.

Molecular Properties

Compound Name[4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate
PubChem CID177284860
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name[4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate
SMILES[H]/N=C(/OCc1nc(N)nc(Nc2ccc3ccccc3c2)n1)N(C)C
InChIInChI=1S/C17H19N7O/c1-24(2)16(19)25-10-14-21-15(18)23-17(22-14)20-13-8-7-11-5-3-4-6-12(11)9-13/h3-9,19H,10H2,1-2H3,(H3,18,20,21,22,23)/b19-16+
InChIKeyWHHBWNJVPPMWIR-KNTRCKAVSA-N
XLogP2.36
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate?
The IUPAC name of [4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate (CID 177284860) is [4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate.
What is the SMILES notation for [4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate?
The canonical SMILES for [4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate is [H]/N=C(/OCc1nc(N)nc(Nc2ccc3ccccc3c2)n1)N(C)C.
What is the InChIKey of [4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate?
The InChIKey is WHHBWNJVPPMWIR-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H19N7O/c1-24(2)16(19)25-10-14-21-15(18)23-17(22-14)20-13-8-7-11-5-3-4-6-12(11)9-13/h3-9,19H,10H2,1-2H3,(H3,18,20,21,22,23)/b19-16+.
What are the key properties of [4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate?
[4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate has a molecular weight of 337.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate is sourced from PubChem (CID 177284860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).