[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide

C9H13ClN6 — CID 711013

IUPAC[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide
SMILESCCN(CC)c1nc(Cl)nc(N(C)C#N)n1
InChIInChI=1S/C9H13ClN6/c1-4-16(5-2)9-13-7(10)12-8(14-9)15(3)6-11/h4-5H2,1-3H3
InChIKeyHYIDVBFCBSEMDN-UHFFFAOYSA-N
MW240.70 g/mol
LogP1.29
Rot. Bonds4

About [4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide

[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide (PubChem CID 711013) has the molecular formula C9H13ClN6 and a molecular weight of 240.70 g/mol. Its IUPAC name is [4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide.

Molecular Properties

Compound Name[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide
PubChem CID711013
Molecular FormulaC9H13ClN6
Molecular Weight240.70 g/mol
Exact Mass240.09
IUPAC Name[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide
SMILESCCN(CC)c1nc(Cl)nc(N(C)C#N)n1
InChIInChI=1S/C9H13ClN6/c1-4-16(5-2)9-13-7(10)12-8(14-9)15(3)6-11/h4-5H2,1-3H3
InChIKeyHYIDVBFCBSEMDN-UHFFFAOYSA-N
XLogP1.29
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.70
LogP ≤ 51.29
H-Bond Donors ≤ 50
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-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
The IUPAC name of [4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide (CID 711013) is [4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide.
What is the SMILES notation for [4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
The canonical SMILES for [4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide is CCN(CC)c1nc(Cl)nc(N(C)C#N)n1.
What is the InChIKey of [4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
The InChIKey is HYIDVBFCBSEMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN6/c1-4-16(5-2)9-13-7(10)12-8(14-9)15(3)6-11/h4-5H2,1-3H3.
What are the key properties of [4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide has a molecular weight of 240.70 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-methylcyanamide is sourced from PubChem (CID 711013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).