4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine

C11H18N4O2S — CID 80789316

IUPAC4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine
SMILESCCNc1cc(NC2CCS(=O)(=O)CC2)ncn1
InChIInChI=1S/C11H18N4O2S/c1-2-12-10-7-11(14-8-13-10)15-9-3-5-18(16,17)6-4-9/h7-9H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyHOVBCAXSMVFMKP-UHFFFAOYSA-N
MW270.36 g/mol
LogP0.90
Rot. Bonds4

About 4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine

4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine (PubChem CID 80789316) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine
PubChem CID80789316
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine
SMILESCCNc1cc(NC2CCS(=O)(=O)CC2)ncn1
InChIInChI=1S/C11H18N4O2S/c1-2-12-10-7-11(14-8-13-10)15-9-3-5-18(16,17)6-4-9/h7-9H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyHOVBCAXSMVFMKP-UHFFFAOYSA-N
XLogP0.90
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopropyl-4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine
CID 80960820
4-N-(1,1-dioxothian-4-yl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80934204
4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine
CID 80789952
6-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112857401
6-N-ethyl-4-N-(3-methylcyclohexyl)pyrimidine-4,6-diamine
CID 80782563
4-N-cyclopropyl-6-N-propylpyrimidine-4,6-diamine
CID 80769657
N-(1,1-dioxothiolan-3-yl)-6-ethoxypyrimidin-4-amine
CID 66327551
4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
CID 112856867
5-[[6-(ethylamino)pyrimidin-4-yl]amino]piperidin-2-one
CID 80834672
6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112858744
N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine
CID 80932975
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860206

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine (CID 80789316) is 4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine is CCNc1cc(NC2CCS(=O)(=O)CC2)ncn1.
What is the InChIKey of 4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine?
The InChIKey is HOVBCAXSMVFMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-2-12-10-7-11(14-8-13-10)15-9-3-5-18(16,17)6-4-9/h7-9H,2-6H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine has a molecular weight of 270.36 g/mol, XLogP of 0.90, 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)-6-N-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80789316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).