4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine

C9H15N5O2S — CID 81046481

IUPAC4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine
SMILESNc1cc(NCC2CCCS2(=O)=O)nc(N)n1
InChIInChI=1S/C9H15N5O2S/c10-7-4-8(14-9(11)13-7)12-5-6-2-1-3-17(6,15)16/h4,6H,1-3,5H2,(H5,10,11,12,13,14)
InChIKeyJJYOFMXIZIPRMW-UHFFFAOYSA-N
MW257.32 g/mol
LogP-0.37
Rot. Bonds3

About 4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine

4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine (PubChem CID 81046481) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine
PubChem CID81046481
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC Name4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine
SMILESNc1cc(NCC2CCCS2(=O)=O)nc(N)n1
InChIInChI=1S/C9H15N5O2S/c10-7-4-8(14-9(11)13-7)12-5-6-2-1-3-17(6,15)16/h4,6H,1-3,5H2,(H5,10,11,12,13,14)
InChIKeyJJYOFMXIZIPRMW-UHFFFAOYSA-N
XLogP-0.37
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 81047206
4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 81046764
6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine
CID 81040901
N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 81047067
4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4,6-triamine
CID 80812495
4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 81046838
4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136976507
2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 81042418
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]benzene-1,2,4-triamine
CID 106751026
N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-2-amine
CID 81040808
4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136956953

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine (CID 81046481) is 4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine is Nc1cc(NCC2CCCS2(=O)=O)nc(N)n1.
What is the InChIKey of 4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine?
The InChIKey is JJYOFMXIZIPRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S/c10-7-4-8(14-9(11)13-7)12-5-6-2-1-3-17(6,15)16/h4,6H,1-3,5H2,(H5,10,11,12,13,14).
What are the key properties of 4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine?
4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine has a molecular weight of 257.32 g/mol, XLogP of -0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 81046481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).