4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine

C10H16N4O2S — CID 80822566

IUPAC4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1nccc(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H16N4O2S/c1-11-10-12-4-2-9(14-10)13-6-8-3-5-17(15,16)7-8/h2,4,8H,3,5-7H2,1H3,(H2,11,12,13,14)
InChIKeyIDUBVDAXJHONAE-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.36
Rot. Bonds4

About 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine

4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80822566) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
PubChem CID80822566
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1nccc(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H16N4O2S/c1-11-10-12-4-2-9(14-10)13-6-8-3-5-17(15,16)7-8/h2,4,8H,3,5-7H2,1H3,(H2,11,12,13,14)
InChIKeyIDUBVDAXJHONAE-UHFFFAOYSA-N
XLogP0.36
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine
CID 80907896
2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine
CID 95138074
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564846
4-N-[(4-ethylcyclohexyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80818859
2-N-methyl-4-N-[(1-methylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine
CID 80811984
4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80839228
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114475447
3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine
CID 106875559
N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80908878
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80822810
[2-[[[2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 80856693
2-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 80964275

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine (CID 80822566) is 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine is CNc1nccc(NCC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is IDUBVDAXJHONAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-11-10-12-4-2-9(14-10)13-6-8-3-5-17(15,16)7-8/h2,4,8H,3,5-7H2,1H3,(H2,11,12,13,14).
What are the key properties of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine?
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 256.33 g/mol, XLogP of 0.36, 4 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]-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80822566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).