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

C13H22N4O2S — CID 80822882

IUPAC4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine
SMILESCCNc1nc(C)nc(NCC2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H22N4O2S/c1-4-14-12-9(2)13(17-10(3)16-12)15-7-11-5-6-20(18,19)8-11/h11H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyPPNKRXQLUSWGEE-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.37
Rot. Bonds5

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

4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine (PubChem CID 80822882) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine
PubChem CID80822882
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine
SMILESCCNc1nc(C)nc(NCC2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H22N4O2S/c1-4-14-12-9(2)13(17-10(3)16-12)15-7-11-5-6-20(18,19)8-11/h11H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyPPNKRXQLUSWGEE-UHFFFAOYSA-N
XLogP1.37
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80822733
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N,5-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80984875
4-N-(cyclohexylmethyl)-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine
CID 80783839
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80822810
3-[[[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 106138103
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
CID 80822562
2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine
CID 95138074
4-N-(cyclopropylmethyl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine
CID 80982187
5-[[[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]amino]methyl]pyrrolidin-2-one
CID 80837147
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine
CID 45214315
3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine
CID 106875559

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine (CID 80822882) is 4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine is CCNc1nc(C)nc(NCC2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine?
The InChIKey is PPNKRXQLUSWGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-4-14-12-9(2)13(17-10(3)16-12)15-7-11-5-6-20(18,19)8-11/h11H,4-8H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine?
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine has a molecular weight of 298.41 g/mol, XLogP of 1.37, 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-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80822882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).