2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane

C12H18N4O3S — CID 97472628

IUPAC2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane
SMILESCOc1cc(N2CC3(CCN(S(C)(=O)=O)C3)C2)ncn1
InChIInChI=1S/C12H18N4O3S/c1-19-11-5-10(13-9-14-11)15-6-12(7-15)3-4-16(8-12)20(2,17)18/h5,9H,3-4,6-8H2,1-2H3
InChIKeyTUHMTVIIDNFZQB-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.04
Rot. Bonds3

About 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane

2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane (PubChem CID 97472628) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane
PubChem CID97472628
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane
SMILESCOc1cc(N2CC3(CCN(S(C)(=O)=O)C3)C2)ncn1
InChIInChI=1S/C12H18N4O3S/c1-19-11-5-10(13-9-14-11)15-6-12(7-15)3-4-16(8-12)20(2,17)18/h5,9H,3-4,6-8H2,1-2H3
InChIKeyTUHMTVIIDNFZQB-UHFFFAOYSA-N
XLogP-0.04
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane?
The IUPAC name of 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane (CID 97472628) is 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane is COc1cc(N2CC3(CCN(S(C)(=O)=O)C3)C2)ncn1.
What is the InChIKey of 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane?
The InChIKey is TUHMTVIIDNFZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-19-11-5-10(13-9-14-11)15-6-12(7-15)3-4-16(8-12)20(2,17)18/h5,9H,3-4,6-8H2,1-2H3.
What are the key properties of 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane?
2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane has a molecular weight of 298.37 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 97472628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).