4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine

C12H17ClN4O — CID 106214554

IUPAC4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
SMILESC#CCCCCNc1nc(Cl)nc(OC(C)C)n1
InChIInChI=1S/C12H17ClN4O/c1-4-5-6-7-8-14-11-15-10(13)16-12(17-11)18-9(2)3/h1,9H,5-8H2,2-3H3,(H,14,15,16,17)
InChIKeyCWWYYJPGTUXEDK-UHFFFAOYSA-N
MW268.75 g/mol
LogP2.53
Rot. Bonds7

About 4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine

4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine (PubChem CID 106214554) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
PubChem CID106214554
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
SMILESC#CCCCCNc1nc(Cl)nc(OC(C)C)n1
InChIInChI=1S/C12H17ClN4O/c1-4-5-6-7-8-14-11-15-10(13)16-12(17-11)18-9(2)3/h1,9H,5-8H2,2-3H3,(H,14,15,16,17)
InChIKeyCWWYYJPGTUXEDK-UHFFFAOYSA-N
XLogP2.53
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 52.53
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'}

Analyze 4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-(3-methylsulfonylpropyl)-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 62863284
4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine
CID 106223061
N-(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N',N'-dimethylethane-1,2-diamine
CID 62869366
4-chloro-N-(3-phenylpropyl)-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 62863715
4-chloro-N-[2-(4-chlorophenyl)ethyl]-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 63549067
4-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 106038270
4-chloro-N-[2-(cyclopenten-1-yl)ethyl]-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 106197331
4-chloro-N-[(3-chlorophenyl)methyl]-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 62863657
2-but-3-yn-2-yloxy-4-chloro-6-propan-2-yloxy-1,3,5-triazine
CID 106794790
4-chloro-N-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 55125282
4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 62863973
4-[[4-(ethylamino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 106846977

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine (CID 106214554) is 4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine is C#CCCCCNc1nc(Cl)nc(OC(C)C)n1.
What is the InChIKey of 4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine?
The InChIKey is CWWYYJPGTUXEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-4-5-6-7-8-14-11-15-10(13)16-12(17-11)18-9(2)3/h1,9H,5-8H2,2-3H3,(H,14,15,16,17).
What are the key properties of 4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine?
4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine has a molecular weight of 268.75 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-hex-5-ynyl-6-propan-2-yloxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 106214554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).