4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine

C11H16ClN5 — CID 106194921

IUPAC4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
SMILESC#CCCNc1nc(Cl)nc(N(CC)CC)n1
InChIInChI=1S/C11H16ClN5/c1-4-7-8-13-10-14-9(12)15-11(16-10)17(5-2)6-3/h1H,5-8H2,2-3H3,(H,13,14,15,16)
InChIKeyDGYICUMUZHIAQA-UHFFFAOYSA-N
MW253.74 g/mol
LogP1.81
Rot. Bonds6

About 4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine

4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine (PubChem CID 106194921) has the molecular formula C11H16ClN5 and a molecular weight of 253.74 g/mol. Its IUPAC name is 4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
PubChem CID106194921
Molecular FormulaC11H16ClN5
Molecular Weight253.74 g/mol
Exact Mass253.11
IUPAC Name4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
SMILESC#CCCNc1nc(Cl)nc(N(CC)CC)n1
InChIInChI=1S/C11H16ClN5/c1-4-7-8-13-10-14-9(12)15-11(16-10)17(5-2)6-3/h1H,5-8H2,2-3H3,(H,13,14,15,16)
InChIKeyDGYICUMUZHIAQA-UHFFFAOYSA-N
XLogP1.81
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.74
LogP ≤ 51.81
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-chloro-2-N,2-N-diethyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine
CID 106194753
6-chloro-4-N-(2-chloroethyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
CID 27378828
6-chloro-2-N,2-N-diethyl-4-N-(2-methylsulfanylethyl)-1,3,5-triazine-2,4-diamine
CID 63959456
6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine
CID 62863799
6-chloro-2-N,2-N-diethyl-4-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 62870223
6-chloro-2-N,2-N-diethyl-4-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3,5-triazine-2,4-diamine
CID 63330863
6-chloro-4-N-[2-(dimethylamino)-2-methylpropyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
CID 62864491
6-chloro-2-N,2-N-diethyl-4-N-(2H-tetrazol-5-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 106194548
6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
CID 11540669
2-[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylacetamide
CID 55125502
2-[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-N-propylacetamide
CID 62864039
6-chloro-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 172755084

Frequently Asked Questions

What is the IUPAC name of 4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine (CID 106194921) is 4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine is C#CCCNc1nc(Cl)nc(N(CC)CC)n1.
What is the InChIKey of 4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is DGYICUMUZHIAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5/c1-4-7-8-13-10-14-9(12)15-11(16-10)17(5-2)6-3/h1H,5-8H2,2-3H3,(H,13,14,15,16).
What are the key properties of 4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine?
4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 253.74 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 106194921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).