6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine

C17H26N4O3S — CID 124820006

IUPAC6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine
SMILESCN(C)c1cc(N2CC3(C2)[C@H](COCC2CC2)CCS3(=O)=O)ncn1
InChIInChI=1S/C17H26N4O3S/c1-20(2)15-7-16(19-12-18-15)21-10-17(11-21)14(5-6-25(17,22)23)9-24-8-13-3-4-13/h7,12-14H,3-6,8-11H2,1-2H3/t14-/m0/s1
InChIKeyVZHBUZVUFUTDSY-AWEZNQCLSA-N
MW366.49 g/mol
LogP0.96
Rot. Bonds6

About 6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine

6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine (PubChem CID 124820006) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is 6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine
PubChem CID124820006
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine
SMILESCN(C)c1cc(N2CC3(C2)[C@H](COCC2CC2)CCS3(=O)=O)ncn1
InChIInChI=1S/C17H26N4O3S/c1-20(2)15-7-16(19-12-18-15)21-10-17(11-21)14(5-6-25(17,22)23)9-24-8-13-3-4-13/h7,12-14H,3-6,8-11H2,1-2H3/t14-/m0/s1
InChIKeyVZHBUZVUFUTDSY-AWEZNQCLSA-N
XLogP0.96
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine?
The IUPAC name of 6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine (CID 124820006) is 6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine.
What is the SMILES notation for 6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine?
The canonical SMILES for 6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine is CN(C)c1cc(N2CC3(C2)[C@H](COCC2CC2)CCS3(=O)=O)ncn1.
What is the InChIKey of 6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine?
The InChIKey is VZHBUZVUFUTDSY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-20(2)15-7-16(19-12-18-15)21-10-17(11-21)14(5-6-25(17,22)23)9-24-8-13-3-4-13/h7,12-14H,3-6,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine?
6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine has a molecular weight of 366.49 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine is sourced from PubChem (CID 124820006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).