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

C12H21N7O — CID 827524

IUPAC[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(methoxymethyl)cyanamide
SMILESCOCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1
InChIInChI=1S/C12H21N7O/c1-8(2)14-10-16-11(15-9(3)4)18-12(17-10)19(6-13)7-20-5/h8-9H,7H2,1-5H3,(H2,14,15,16,17,18)
InChIKeyHXBIPJKMJDLUIY-UHFFFAOYSA-N
MW279.35 g/mol
LogP1.40
Rot. Bonds7

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

[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(methoxymethyl)cyanamide (PubChem CID 827524) 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]-(methoxymethyl)cyanamide.

Molecular Properties

Compound Name[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(methoxymethyl)cyanamide
PubChem CID827524
Molecular FormulaC12H21N7O
Molecular Weight279.35 g/mol
Exact Mass279.18
IUPAC Name[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(methoxymethyl)cyanamide
SMILESCOCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1
InChIInChI=1S/C12H21N7O/c1-8(2)14-10-16-11(15-9(3)4)18-12(17-10)19(6-13)7-20-5/h8-9H,7H2,1-5H3,(H2,14,15,16,17,18)
InChIKeyHXBIPJKMJDLUIY-UHFFFAOYSA-N
XLogP1.40
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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]-(methoxymethyl)cyanamide?
The IUPAC name of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(methoxymethyl)cyanamide (CID 827524) is [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(methoxymethyl)cyanamide.
What is the SMILES notation for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(methoxymethyl)cyanamide?
The canonical SMILES for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(methoxymethyl)cyanamide is COCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1.
What is the InChIKey of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(methoxymethyl)cyanamide?
The InChIKey is HXBIPJKMJDLUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N7O/c1-8(2)14-10-16-11(15-9(3)4)18-12(17-10)19(6-13)7-20-5/h8-9H,7H2,1-5H3,(H2,14,15,16,17,18).
What are the key properties of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(methoxymethyl)cyanamide?
[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(methoxymethyl)cyanamide has a molecular weight of 279.35 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 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]-(methoxymethyl)cyanamide is sourced from PubChem (CID 827524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).