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

C11H15ClN4O — CID 106196004

IUPAC4-chloro-N-pent-4-yn-2-yl-6-propoxy-1,3,5-triazin-2-amine
SMILESC#CCC(C)Nc1nc(Cl)nc(OCCC)n1
InChIInChI=1S/C11H15ClN4O/c1-4-6-8(3)13-10-14-9(12)15-11(16-10)17-7-5-2/h1,8H,5-7H2,2-3H3,(H,13,14,15,16)
InChIKeyCSJOLMJOYBZXLD-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.14
Rot. Bonds6

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

4-chloro-N-pent-4-yn-2-yl-6-propoxy-1,3,5-triazin-2-amine (PubChem CID 106196004) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 4-chloro-N-pent-4-yn-2-yl-6-propoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-pent-4-yn-2-yl-6-propoxy-1,3,5-triazin-2-amine
PubChem CID106196004
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name4-chloro-N-pent-4-yn-2-yl-6-propoxy-1,3,5-triazin-2-amine
SMILESC#CCC(C)Nc1nc(Cl)nc(OCCC)n1
InChIInChI=1S/C11H15ClN4O/c1-4-6-8(3)13-10-14-9(12)15-11(16-10)17-7-5-2/h1,8H,5-7H2,2-3H3,(H,13,14,15,16)
InChIKeyCSJOLMJOYBZXLD-UHFFFAOYSA-N
XLogP2.14
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82950548
4-chloro-6-ethoxy-N-hex-5-yn-3-yl-1,3,5-triazin-2-amine
CID 106195669
4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine
CID 106223061
4-chloro-N-(dicyclopropylmethyl)-6-propoxy-1,3,5-triazin-2-amine
CID 62865328
4-chloro-6-propoxy-N-(2,3,3-trimethylbutyl)-1,3,5-triazin-2-amine
CID 83144392
4,6-dimethoxy-N-pent-4-yn-2-yl-1,3,5-triazin-2-amine
CID 115658924
4-chloro-6-methoxy-N-pentan-2-yl-1,3,5-triazin-2-amine
CID 62859139
1-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propan-2-ol
CID 62864552
4-chloro-N-(2-methoxy-2-methylpropyl)-6-propoxy-1,3,5-triazin-2-amine
CID 104764536
2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]propan-1-ol
CID 62857388
1-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylpentan-2-ol
CID 66172881
4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 114156802

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-pent-4-yn-2-yl-6-propoxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-pent-4-yn-2-yl-6-propoxy-1,3,5-triazin-2-amine (CID 106196004) is 4-chloro-N-pent-4-yn-2-yl-6-propoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-pent-4-yn-2-yl-6-propoxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-pent-4-yn-2-yl-6-propoxy-1,3,5-triazin-2-amine is C#CCC(C)Nc1nc(Cl)nc(OCCC)n1.
What is the InChIKey of 4-chloro-N-pent-4-yn-2-yl-6-propoxy-1,3,5-triazin-2-amine?
The InChIKey is CSJOLMJOYBZXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c1-4-6-8(3)13-10-14-9(12)15-11(16-10)17-7-5-2/h1,8H,5-7H2,2-3H3,(H,13,14,15,16).
What are the key properties of 4-chloro-N-pent-4-yn-2-yl-6-propoxy-1,3,5-triazin-2-amine?
4-chloro-N-pent-4-yn-2-yl-6-propoxy-1,3,5-triazin-2-amine has a molecular weight of 254.72 g/mol, XLogP of 2.14, 6 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-yn-2-yl-6-propoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 106196004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).