[4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide

C8H10ClN5O — CID 88648523

IUPAC[4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide
SMILESCC(C)(C)Oc1nc(Cl)nc(NC#N)n1
InChIInChI=1S/C8H10ClN5O/c1-8(2,3)15-7-13-5(9)12-6(14-7)11-4-10/h1-3H3,(H,11,12,13,14)
InChIKeyPMKXTYLNAJMADV-UHFFFAOYSA-N
MW227.66 g/mol
LogP1.60
Rot. Bonds2

About [4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide

[4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide (PubChem CID 88648523) has the molecular formula C8H10ClN5O and a molecular weight of 227.66 g/mol. Its IUPAC name is [4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide.

Molecular Properties

Compound Name[4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide
PubChem CID88648523
Molecular FormulaC8H10ClN5O
Molecular Weight227.66 g/mol
Exact Mass227.06
IUPAC Name[4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide
SMILESCC(C)(C)Oc1nc(Cl)nc(NC#N)n1
InChIInChI=1S/C8H10ClN5O/c1-8(2,3)15-7-13-5(9)12-6(14-7)11-4-10/h1-3H3,(H,11,12,13,14)
InChIKeyPMKXTYLNAJMADV-UHFFFAOYSA-N
XLogP1.60
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.66
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide?
The IUPAC name of [4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide (CID 88648523) is [4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide.
What is the SMILES notation for [4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide?
The canonical SMILES for [4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide is CC(C)(C)Oc1nc(Cl)nc(NC#N)n1.
What is the InChIKey of [4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide?
The InChIKey is PMKXTYLNAJMADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5O/c1-8(2,3)15-7-13-5(9)12-6(14-7)11-4-10/h1-3H3,(H,11,12,13,14).
What are the key properties of [4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide?
[4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide has a molecular weight of 227.66 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-[(2-methylpropan-2-yl)oxy]-1,3,5-triazin-2-yl]cyanamide is sourced from PubChem (CID 88648523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).