2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C21H26N4O3S — CID 169040508

IUPAC2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2C[C@@H]3C[C@H]2CN3c2ccccc2OC)n1
InChIInChI=1S/C21H26N4O3S/c1-3-6-14-9-19(26)23-21(22-14)29-13-20(27)25-12-15-10-16(25)11-24(15)17-7-4-5-8-18(17)28-2/h4-5,7-9,15-16H,3,6,10-13H2,1-2H3,(H,22,23,26)/t15-,16-/m0/s1
InChIKeyCAHYRXFRUPOGLH-HOTGVXAUSA-N
MW414.53 g/mol
LogP2.31
Rot. Bonds7

About 2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 169040508) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID169040508
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2C[C@@H]3C[C@H]2CN3c2ccccc2OC)n1
InChIInChI=1S/C21H26N4O3S/c1-3-6-14-9-19(26)23-21(22-14)29-13-20(27)25-12-15-10-16(25)11-24(15)17-7-4-5-8-18(17)28-2/h4-5,7-9,15-16H,3,6,10-13H2,1-2H3,(H,22,23,26)/t15-,16-/m0/s1
InChIKeyCAHYRXFRUPOGLH-HOTGVXAUSA-N
XLogP2.31
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 169040508) is 2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)N2C[C@@H]3C[C@H]2CN3c2ccccc2OC)n1.
What is the InChIKey of 2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is CAHYRXFRUPOGLH-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-3-6-14-9-19(26)23-21(22-14)29-13-20(27)25-12-15-10-16(25)11-24(15)17-7-4-5-8-18(17)28-2/h4-5,7-9,15-16H,3,6,10-13H2,1-2H3,(H,22,23,26)/t15-,16-/m0/s1.
What are the key properties of 2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 414.53 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 169040508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).