4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine

C12H20N4O2S2 — CID 80784747

IUPAC4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NC2CCS(=O)(=O)C2)nc(SC)n1
InChIInChI=1S/C12H20N4O2S2/c1-3-5-13-10-7-11(16-12(15-10)19-2)14-9-4-6-20(17,18)8-9/h7,9H,3-6,8H2,1-2H3,(H2,13,14,15,16)
InChIKeyXXGZLVSTUXENIT-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.62
Rot. Bonds6

About 4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine

4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80784747) has the molecular formula C12H20N4O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
PubChem CID80784747
Molecular FormulaC12H20N4O2S2
Molecular Weight316.45 g/mol
Exact Mass316.10
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NC2CCS(=O)(=O)C2)nc(SC)n1
InChIInChI=1S/C12H20N4O2S2/c1-3-5-13-10-7-11(16-12(15-10)19-2)14-9-4-6-20(17,18)8-9/h7,9H,3-6,8H2,1-2H3,(H2,13,14,15,16)
InChIKeyXXGZLVSTUXENIT-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-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-(1-methylpiperidin-4-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80784078
2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine
CID 80786198
4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770460
2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 80826651
N-cyclopropyl-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propanamide
CID 80835468
6-N-methyl-2-methylsulfanyl-4-N-propylpyrimidine-4,6-diamine
CID 80765356
4-N-cyclobutyl-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80826222
4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874271
4-N-(2-methoxycyclopentyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80817483
2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80838992
4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 106014890
6-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112857401

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine (CID 80784747) is 4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine is CCCNc1cc(NC2CCS(=O)(=O)C2)nc(SC)n1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is XXGZLVSTUXENIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S2/c1-3-5-13-10-7-11(16-12(15-10)19-2)14-9-4-6-20(17,18)8-9/h7,9H,3-6,8H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-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-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80784747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).