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

C12H20N4O2S — CID 81047206

IUPAC4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine
SMILESCCNc1cc(NCC2CCCS2(=O)=O)nc(C)n1
InChIInChI=1S/C12H20N4O2S/c1-3-13-11-7-12(16-9(2)15-11)14-8-10-5-4-6-19(10,17)18/h7,10H,3-6,8H2,1-2H3,(H2,13,14,15,16)
InChIKeyCCOUAWAWHRJKDV-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.21
Rot. Bonds5

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

4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine (PubChem CID 81047206) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine
PubChem CID81047206
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine
SMILESCCNc1cc(NCC2CCCS2(=O)=O)nc(C)n1
InChIInChI=1S/C12H20N4O2S/c1-3-13-11-7-12(16-9(2)15-11)14-8-10-5-4-6-19(10,17)18/h7,10H,3-6,8H2,1-2H3,(H2,13,14,15,16)
InChIKeyCCOUAWAWHRJKDV-UHFFFAOYSA-N
XLogP1.21
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 81046764
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-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136976507
4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine
CID 81046481
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-hydrazinyl-2,5-dimethylpyrimidin-4-amine
CID 81046988
N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 81047067
6-N-ethyl-2-methyl-4-N-[(2-methylcyclopentyl)methyl]pyrimidine-4,6-diamine
CID 107421241
5-[[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-2-one
CID 80836843
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 81046836

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine (CID 81047206) is 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine is CCNc1cc(NCC2CCCS2(=O)=O)nc(C)n1.
What is the InChIKey of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine?
The InChIKey is CCOUAWAWHRJKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-13-11-7-12(16-9(2)15-11)14-8-10-5-4-6-19(10,17)18/h7,10H,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-methylpyrimidine-4,6-diamine?
4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine has a molecular weight of 284.38 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 81047206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).