4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine

C12H20N4O2S — CID 80790126

IUPAC4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
SMILESCCc1c(NC)ncnc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H20N4O2S/c1-3-10-11(13-2)14-8-15-12(10)16-9-4-6-19(17,18)7-5-9/h8-9H,3-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyOZQFXXVOXUKEFL-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.07
Rot. Bonds4

About 4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine

4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine (PubChem CID 80790126) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
PubChem CID80790126
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
SMILESCCc1c(NC)ncnc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H20N4O2S/c1-3-10-11(13-2)14-8-15-12(10)16-9-4-6-19(17,18)7-5-9/h8-9H,3-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyOZQFXXVOXUKEFL-UHFFFAOYSA-N
XLogP1.07
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine
CID 80789952
N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine
CID 80898843
3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]cyclobutan-1-ol
CID 80856330
5-ethyl-6-N-methyl-4-N-(3-methylcyclohexyl)pyrimidine-4,6-diamine
CID 80783931
5-ethyl-6-N-methyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine
CID 103065368
5-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]piperidin-2-one
CID 80834053
N-cyclopropyl-5-ethyl-6-hydrazinylpyrimidin-4-amine
CID 80932555
4-N-cyclopentyl-6-N,5-diethylpyrimidine-4,6-diamine
CID 80770074
6-chloro-N-cyclopropyl-5-ethylpyrimidin-4-amine
CID 63734410
4-N-(4-ethylcyclohexyl)-6-N-methyl-5-propylpyrimidine-4,6-diamine
CID 80803017
4-N-cyclobutyl-5-ethylpyrimidine-4,6-diamine
CID 80827503
5-ethyl-6-hydrazinyl-N-(4-methylcyclohexyl)pyrimidin-4-amine
CID 80944076

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine (CID 80790126) is 4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine is CCc1c(NC)ncnc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is OZQFXXVOXUKEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-10-11(13-2)14-8-15-12(10)16-9-4-6-19(17,18)7-5-9/h8-9H,3-7H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 284.38 g/mol, XLogP of 1.07, 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-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80790126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).