(1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

C19H30N4OS — CID 155554645

IUPAC(1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCCSc1ncc(CN2C[C@@H]3CC[C@H]2CN(C2CCOCC2)C3)cn1
InChIInChI=1S/C19H30N4OS/c1-2-25-19-20-9-16(10-21-19)13-22-11-15-3-4-18(22)14-23(12-15)17-5-7-24-8-6-17/h9-10,15,17-18H,2-8,11-14H2,1H3/t15-,18-/m0/s1
InChIKeyXVOJPDGDQOVTFM-YJBOKZPZSA-N
MW362.54 g/mol
LogP2.66
Rot. Bonds5

About (1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 155554645) has the molecular formula C19H30N4OS and a molecular weight of 362.54 g/mol. Its IUPAC name is (1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID155554645
Molecular FormulaC19H30N4OS
Molecular Weight362.54 g/mol
Exact Mass362.21
IUPAC Name(1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCCSc1ncc(CN2C[C@@H]3CC[C@H]2CN(C2CCOCC2)C3)cn1
InChIInChI=1S/C19H30N4OS/c1-2-25-19-20-9-16(10-21-19)13-22-11-15-3-4-18(22)14-23(12-15)17-5-7-24-8-6-17/h9-10,15,17-18H,2-8,11-14H2,1H3/t15-,18-/m0/s1
InChIKeyXVOJPDGDQOVTFM-YJBOKZPZSA-N
XLogP2.66
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane (CID 155554645) is (1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane is CCSc1ncc(CN2C[C@@H]3CC[C@H]2CN(C2CCOCC2)C3)cn1.
What is the InChIKey of (1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is XVOJPDGDQOVTFM-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H30N4OS/c1-2-25-19-20-9-16(10-21-19)13-22-11-15-3-4-18(22)14-23(12-15)17-5-7-24-8-6-17/h9-10,15,17-18H,2-8,11-14H2,1H3/t15-,18-/m0/s1.
What are the key properties of (1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 362.54 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 155554645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).