6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine

C10H16ClN5O2S — CID 81047139

IUPAC6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Cl)nc(NCC2CCCS2(=O)=O)n1
InChIInChI=1S/C10H16ClN5O2S/c1-2-12-9-14-8(11)15-10(16-9)13-6-7-4-3-5-19(7,17)18/h7H,2-6H2,1H3,(H2,12,13,14,15,16)
InChIKeyNRBQIYCSEBPVLX-UHFFFAOYSA-N
MW305.79 g/mol
LogP0.95
Rot. Bonds5

About 6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine

6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine (PubChem CID 81047139) has the molecular formula C10H16ClN5O2S and a molecular weight of 305.79 g/mol. Its IUPAC name is 6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine
PubChem CID81047139
Molecular FormulaC10H16ClN5O2S
Molecular Weight305.79 g/mol
Exact Mass305.07
IUPAC Name6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Cl)nc(NCC2CCCS2(=O)=O)n1
InChIInChI=1S/C10H16ClN5O2S/c1-2-12-9-14-8(11)15-10(16-9)13-6-7-4-3-5-19(7,17)18/h7H,2-6H2,1H3,(H2,12,13,14,15,16)
InChIKeyNRBQIYCSEBPVLX-UHFFFAOYSA-N
XLogP0.95
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 81046330
6-chloro-4-N-ethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 80811730
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 81046836
4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 81047206
6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 5216
6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 19377260
6-chloro-2-N,4-N-diethyl-(1,3,5-15N3)1,3,5-triazine-2,4-diamine
CID 91927796
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 81042433
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 81047209
4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 81046764
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
5-[[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-2-one
CID 80836534

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine (CID 81047139) is 6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine is CCNc1nc(Cl)nc(NCC2CCCS2(=O)=O)n1.
What is the InChIKey of 6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is NRBQIYCSEBPVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN5O2S/c1-2-12-9-14-8(11)15-10(16-9)13-6-7-4-3-5-19(7,17)18/h7H,2-6H2,1H3,(H2,12,13,14,15,16).
What are the key properties of 6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 305.79 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 81047139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).