4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine

C11H15ClN4O — CID 106223061

IUPAC4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine
SMILESC#CCCCNc1nc(Cl)nc(OCCC)n1
InChIInChI=1S/C11H15ClN4O/c1-3-5-6-7-13-10-14-9(12)15-11(16-10)17-8-4-2/h1H,4-8H2,2H3,(H,13,14,15,16)
InChIKeyCUZOFXGOHQTCLO-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.14
Rot. Bonds7

About 4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine

4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine (PubChem CID 106223061) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine
PubChem CID106223061
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine
SMILESC#CCCCNc1nc(Cl)nc(OCCC)n1
InChIInChI=1S/C11H15ClN4O/c1-3-5-6-7-13-10-14-9(12)15-11(16-10)17-8-4-2/h1H,4-8H2,2H3,(H,13,14,15,16)
InChIKeyCUZOFXGOHQTCLO-UHFFFAOYSA-N
XLogP2.14
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]hexan-1-ol
CID 114009389
3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide
CID 62862604
4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 106214554
N-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62862613
4-chloro-N-pent-4-yn-2-yl-6-propoxy-1,3,5-triazin-2-amine
CID 106196004
2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]ethyl carbamate
CID 83204945
4-chloro-N-(2-methoxy-2-methylpropyl)-6-propoxy-1,3,5-triazin-2-amine
CID 104764536
2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]oxy]ethanol
CID 80860791
4-chloro-6-ethoxy-N-propyl-1,3,5-triazin-2-amine
CID 62858534
3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]-N-propylpropanamide
CID 62863465
2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]-N,N-dimethylethanesulfonamide
CID 106341615
N-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62863316

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine (CID 106223061) is 4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine is C#CCCCNc1nc(Cl)nc(OCCC)n1.
What is the InChIKey of 4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine?
The InChIKey is CUZOFXGOHQTCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c1-3-5-6-7-13-10-14-9(12)15-11(16-10)17-8-4-2/h1H,4-8H2,2H3,(H,13,14,15,16).
What are the key properties of 4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine?
4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine has a molecular weight of 254.72 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 106223061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).