6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine

C8H11Cl2N5 — CID 130561089

IUPAC6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESC=C(Cl)CNc1nc(N)nc(C(C)Cl)n1
InChIInChI=1S/C8H11Cl2N5/c1-4(9)3-12-8-14-6(5(2)10)13-7(11)15-8/h5H,1,3H2,2H3,(H3,11,12,13,14,15)
InChIKeyLBAKGFJJCDGDPS-UHFFFAOYSA-N
MW248.12 g/mol
LogP1.92
Rot. Bonds4

About 6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine

6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine (PubChem CID 130561089) has the molecular formula C8H11Cl2N5 and a molecular weight of 248.12 g/mol. Its IUPAC name is 6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine
PubChem CID130561089
Molecular FormulaC8H11Cl2N5
Molecular Weight248.12 g/mol
Exact Mass247.04
IUPAC Name6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESC=C(Cl)CNc1nc(N)nc(C(C)Cl)n1
InChIInChI=1S/C8H11Cl2N5/c1-4(9)3-12-8-14-6(5(2)10)13-7(11)15-8/h5H,1,3H2,2H3,(H3,11,12,13,14,15)
InChIKeyLBAKGFJJCDGDPS-UHFFFAOYSA-N
XLogP1.92
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(1-chloroethyl)-2-N-(2,2-difluoroethyl)-1,3,5-triazine-2,4-diamine
CID 130561101
2-N-ethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 130532627
6-[(1S)-1-chloroethyl]-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4-diamine
CID 59879811
(1S)-2-amino-1-[4-amino-6-(ethylamino)-1,3,5-triazin-2-yl]ethanol
CID 130568272
6-(1-cyclohexylethyl)-2-N-ethyl-1,3,5-triazine-2,4-diamine
CID 141023306
[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;hydrochloride
CID 158256516
6-(1-chloroethyl)-2-N-ethyl-2-N-methyl-1,3,5-triazine-2,4-diamine
CID 130568307
[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane
CID 88519304
[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]methanol
CID 58571407
4-N-benzyl-2-N-(2-methylprop-2-enyl)-1,3,5-triazine-2,4,6-triamine
CID 54014902
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-cyclopropylacetamide
CID 80792553
1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-3-hydroxypropan-2-one
CID 130130941

Frequently Asked Questions

What is the IUPAC name of 6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine (CID 130561089) is 6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine is C=C(Cl)CNc1nc(N)nc(C(C)Cl)n1.
What is the InChIKey of 6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is LBAKGFJJCDGDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2N5/c1-4(9)3-12-8-14-6(5(2)10)13-7(11)15-8/h5H,1,3H2,2H3,(H3,11,12,13,14,15).
What are the key properties of 6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine?
6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 248.12 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloroethyl)-2-N-(2-chloroprop-2-enyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 130561089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).