[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide

C12H21N7O — CID 22299420

IUPAC[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide
SMILESCC(C)Nc1nc(COCNC#N)nc(NC(C)C)n1
InChIInChI=1S/C12H21N7O/c1-8(2)15-11-17-10(5-20-7-14-6-13)18-12(19-11)16-9(3)4/h8-9,14H,5,7H2,1-4H3,(H2,15,16,17,18,19)
InChIKeyRXSHIVCXIWYLIM-UHFFFAOYSA-N
MW279.35 g/mol
LogP1.06
Rot. Bonds8

About [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide

[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide (PubChem CID 22299420) has the molecular formula C12H21N7O and a molecular weight of 279.35 g/mol. Its IUPAC name is [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide.

Molecular Properties

Compound Name[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide
PubChem CID22299420
Molecular FormulaC12H21N7O
Molecular Weight279.35 g/mol
Exact Mass279.18
IUPAC Name[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide
SMILESCC(C)Nc1nc(COCNC#N)nc(NC(C)C)n1
InChIInChI=1S/C12H21N7O/c1-8(2)15-11-17-10(5-20-7-14-6-13)18-12(19-11)16-9(3)4/h8-9,14H,5,7H2,1-4H3,(H2,15,16,17,18,19)
InChIKeyRXSHIVCXIWYLIM-UHFFFAOYSA-N
XLogP1.06
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide?
The IUPAC name of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide (CID 22299420) is [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide.
What is the SMILES notation for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide?
The canonical SMILES for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide is CC(C)Nc1nc(COCNC#N)nc(NC(C)C)n1.
What is the InChIKey of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide?
The InChIKey is RXSHIVCXIWYLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N7O/c1-8(2)15-11-17-10(5-20-7-14-6-13)18-12(19-11)16-9(3)4/h8-9,14H,5,7H2,1-4H3,(H2,15,16,17,18,19).
What are the key properties of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide?
[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide has a molecular weight of 279.35 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methoxymethylcyanamide is sourced from PubChem (CID 22299420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).