[3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone

C19H23N5O2S — CID 172893726

IUPAC[3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1C2CC1CN(c1nc(SC)nc(C)c1C)C2
InChIInChI=1S/C19H23N5O2S/c1-11-12(2)21-19(27-4)22-16(11)23-9-13-8-14(10-23)24(13)18(25)15-6-5-7-20-17(15)26-3/h5-7,13-14H,8-10H2,1-4H3
InChIKeyGEGLFDOEGONHRK-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.32
Rot. Bonds4

About [3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone

[3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone (PubChem CID 172893726) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is [3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone
PubChem CID172893726
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name[3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1C2CC1CN(c1nc(SC)nc(C)c1C)C2
InChIInChI=1S/C19H23N5O2S/c1-11-12(2)21-19(27-4)22-16(11)23-9-13-8-14(10-23)24(13)18(25)15-6-5-7-20-17(15)26-3/h5-7,13-14H,8-10H2,1-4H3
InChIKeyGEGLFDOEGONHRK-UHFFFAOYSA-N
XLogP2.32
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone?
The IUPAC name of [3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone (CID 172893726) is [3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone is COc1ncccc1C(=O)N1C2CC1CN(c1nc(SC)nc(C)c1C)C2.
What is the InChIKey of [3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone?
The InChIKey is GEGLFDOEGONHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-11-12(2)21-19(27-4)22-16(11)23-9-13-8-14(10-23)24(13)18(25)15-6-5-7-20-17(15)26-3/h5-7,13-14H,8-10H2,1-4H3.
What are the key properties of [3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone?
[3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone has a molecular weight of 385.49 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(2-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 172893726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).