4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine

C9H14N4O2S — CID 79917957

IUPAC4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine
SMILESCC1(Nc2ncncc2N)CCS(=O)(=O)C1
InChIInChI=1S/C9H14N4O2S/c1-9(2-3-16(14,15)5-9)13-8-7(10)4-11-6-12-8/h4,6H,2-3,5,10H2,1H3,(H,11,12,13)
InChIKeyLFNGXRZFZUGANE-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.05
Rot. Bonds2

About 4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine

4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine (PubChem CID 79917957) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine
PubChem CID79917957
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine
SMILESCC1(Nc2ncncc2N)CCS(=O)(=O)C1
InChIInChI=1S/C9H14N4O2S/c1-9(2-3-16(14,15)5-9)13-8-7(10)4-11-6-12-8/h4,6H,2-3,5,10H2,1H3,(H,11,12,13)
InChIKeyLFNGXRZFZUGANE-UHFFFAOYSA-N
XLogP0.05
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 164640661
5-(methylideneamino)-N-(2-methylsulfinylethyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-amine
CID 170357315
2-chloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine
CID 79080443
4-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidine-2,4-diamine
CID 80785524
4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80786326
4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80786466
4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80786576
4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methylpyrimidine-2,4-diamine
CID 80788981
4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine
CID 80789411
4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80789506
4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine
CID 80789712
5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 80813801

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine (CID 79917957) is 4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine is CC1(Nc2ncncc2N)CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine?
The InChIKey is LFNGXRZFZUGANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-9(2-3-16(14,15)5-9)13-8-7(10)4-11-6-12-8/h4,6H,2-3,5,10H2,1H3,(H,11,12,13).
What are the key properties of 4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine?
4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine has a molecular weight of 242.30 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 79917957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).