4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine

C12H20N4O2S2 — CID 81046764

IUPAC4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCCNc1cc(NCC2CCCS2(=O)=O)nc(SC)n1
InChIInChI=1S/C12H20N4O2S2/c1-3-13-10-7-11(16-12(15-10)19-2)14-8-9-5-4-6-20(9,17)18/h7,9H,3-6,8H2,1-2H3,(H2,13,14,15,16)
InChIKeyWZKSXOCULXCJDZ-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.62
Rot. Bonds6

About 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine

4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 81046764) has the molecular formula C12H20N4O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID81046764
Molecular FormulaC12H20N4O2S2
Molecular Weight316.45 g/mol
Exact Mass316.10
IUPAC Name4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCCNc1cc(NCC2CCCS2(=O)=O)nc(SC)n1
InChIInChI=1S/C12H20N4O2S2/c1-3-13-10-7-11(16-12(15-10)19-2)14-8-9-5-4-6-20(9,17)18/h7,9H,3-6,8H2,1-2H3,(H2,13,14,15,16)
InChIKeyWZKSXOCULXCJDZ-UHFFFAOYSA-N
XLogP1.62
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine with MolForge

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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]pyrimidine-2,4,6-triamine
CID 81046481
4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 81046838
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 81046330
4-N-cyclobutyl-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80826222
4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136976507
6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 81047139
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-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 81046836
4-N-(cyclobutylmethyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80782716
4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80784747

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine (CID 81046764) is 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine is CCNc1cc(NCC2CCCS2(=O)=O)nc(SC)n1.
What is the InChIKey of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is WZKSXOCULXCJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S2/c1-3-13-10-7-11(16-12(15-10)19-2)14-8-9-5-4-6-20(9,17)18/h7,9H,3-6,8H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine?
4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 316.45 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 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]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 81046764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).