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

C13H22ClN7O — CID 3091045

IUPAC[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide
SMILESCC(C)Nc1nc(NC(C)C)nc(N(C#N)COCCCl)n1
InChIInChI=1S/C13H22ClN7O/c1-9(2)16-11-18-12(17-10(3)4)20-13(19-11)21(7-15)8-22-6-5-14/h9-10H,5-6,8H2,1-4H3,(H2,16,17,18,19,20)
InChIKeyDJYUXGMDWUGYSV-UHFFFAOYSA-N
MW327.82 g/mol
LogP2.01
Rot. Bonds9

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

[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide (PubChem CID 3091045) has the molecular formula C13H22ClN7O and a molecular weight of 327.82 g/mol. Its IUPAC name is [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide.

Molecular Properties

Compound Name[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide
PubChem CID3091045
Molecular FormulaC13H22ClN7O
Molecular Weight327.82 g/mol
Exact Mass327.16
IUPAC Name[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide
SMILESCC(C)Nc1nc(NC(C)C)nc(N(C#N)COCCCl)n1
InChIInChI=1S/C13H22ClN7O/c1-9(2)16-11-18-12(17-10(3)4)20-13(19-11)21(7-15)8-22-6-5-14/h9-10H,5-6,8H2,1-4H3,(H2,16,17,18,19,20)
InChIKeyDJYUXGMDWUGYSV-UHFFFAOYSA-N
XLogP2.01
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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]-(2-chloroethoxymethyl)cyanamide?
The IUPAC name of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide (CID 3091045) is [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide.
What is the SMILES notation for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide?
The canonical SMILES for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide is CC(C)Nc1nc(NC(C)C)nc(N(C#N)COCCCl)n1.
What is the InChIKey of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide?
The InChIKey is DJYUXGMDWUGYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN7O/c1-9(2)16-11-18-12(17-10(3)4)20-13(19-11)21(7-15)8-22-6-5-14/h9-10H,5-6,8H2,1-4H3,(H2,16,17,18,19,20).
What are the key properties of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide?
[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide has a molecular weight of 327.82 g/mol, XLogP of 2.01, 9 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]-(2-chloroethoxymethyl)cyanamide is sourced from PubChem (CID 3091045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).