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

C21H36Cl3N15 — CID 19377260

IUPAC6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Cl)nc(NCC)n1.CCNc1nc(Cl)nc(NCC)n1.CCNc1nc(Cl)nc(NCC)n1
InChIInChI=1S/3C7H12ClN5/c3*1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3*3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyOOMOMEKGIMQUFR-UHFFFAOYSA-N
MW604.98 g/mol
LogP4.17
Rot. Bonds12

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

6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine (PubChem CID 19377260) has the molecular formula C21H36Cl3N15 and a molecular weight of 604.98 g/mol. Its IUPAC name is 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
PubChem CID19377260
Molecular FormulaC21H36Cl3N15
Molecular Weight604.98 g/mol
Exact Mass603.23
IUPAC Name6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Cl)nc(NCC)n1.CCNc1nc(Cl)nc(NCC)n1.CCNc1nc(Cl)nc(NCC)n1
InChIInChI=1S/3C7H12ClN5/c3*1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3*3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyOOMOMEKGIMQUFR-UHFFFAOYSA-N
XLogP4.17
TPSA188.19 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.98
LogP ≤ 54.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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Related Compounds

6-chloro-2-N,4-N-diethyl-(1,3,5-15N3)1,3,5-triazine-2,4-diamine
CID 91927796
6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 5216
butane;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 87719227
6-chloro-4-N-ethyl-2-N-(trifluoromethyl)-1,3,5-triazine-2,4-diamine;methane
CID 88700506
2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
CID 779516
6-chloro-2-N-[2-(diethylamino)ethyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 80769439
2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-N-ethylacetamide
CID 80786906
6-chloro-4-N-ethyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 6452884
6-chloro-2-N-[(2-chlorophenyl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 80786435
[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]urea
CID 13196363
6-chloro-4-N-ethyl-2-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
CID 14822093
2-N-[(4-bromophenyl)methyl]-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 80754839

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine (CID 19377260) is 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine is CCNc1nc(Cl)nc(NCC)n1.CCNc1nc(Cl)nc(NCC)n1.CCNc1nc(Cl)nc(NCC)n1.
What is the InChIKey of 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is OOMOMEKGIMQUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H12ClN5/c3*1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3*3-4H2,1-2H3,(H2,9,10,11,12,13).
What are the key properties of 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 604.98 g/mol, XLogP of 4.17, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 19377260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).