N-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine

C12H19ClN4O2 — CID 106405842

IUPACN-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine
SMILESC=CCCOCCNc1nc(Cl)nc(OC(C)C)n1
InChIInChI=1S/C12H19ClN4O2/c1-4-5-7-18-8-6-14-11-15-10(13)16-12(17-11)19-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,14,15,16,17)
InChIKeyVQCRPIRHJYYPBE-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.32
Rot. Bonds9

About N-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine

N-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine (PubChem CID 106405842) has the molecular formula C12H19ClN4O2 and a molecular weight of 286.76 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine
PubChem CID106405842
Molecular FormulaC12H19ClN4O2
Molecular Weight286.76 g/mol
Exact Mass286.12
IUPAC NameN-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine
SMILESC=CCCOCCNc1nc(Cl)nc(OC(C)C)n1
InChIInChI=1S/C12H19ClN4O2/c1-4-5-7-18-8-6-14-11-15-10(13)16-12(17-11)19-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,14,15,16,17)
InChIKeyVQCRPIRHJYYPBE-UHFFFAOYSA-N
XLogP2.32
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine?
The IUPAC name of N-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine (CID 106405842) is N-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine?
The canonical SMILES for N-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine is C=CCCOCCNc1nc(Cl)nc(OC(C)C)n1.
What is the InChIKey of N-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine?
The InChIKey is VQCRPIRHJYYPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O2/c1-4-5-7-18-8-6-14-11-15-10(13)16-12(17-11)19-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,14,15,16,17).
What are the key properties of N-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine?
N-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine has a molecular weight of 286.76 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 106405842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).