4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C22H25N5OS — CID 133364518

IUPAC4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCOC2CN(c3nc(-c4cccnc4)nc4sc5c(c34)CCCC5)CC21
InChIInChI=1S/C22H25N5OS/c1-26-9-10-28-17-13-27(12-16(17)26)21-19-15-6-2-3-7-18(15)29-22(19)25-20(24-21)14-5-4-8-23-11-14/h4-5,8,11,16-17H,2-3,6-7,9-10,12-13H2,1H3
InChIKeyWIDIEGFCNZTWRM-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.15
Rot. Bonds2

About 4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 133364518) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID133364518
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCOC2CN(c3nc(-c4cccnc4)nc4sc5c(c34)CCCC5)CC21
InChIInChI=1S/C22H25N5OS/c1-26-9-10-28-17-13-27(12-16(17)26)21-19-15-6-2-3-7-18(15)29-22(19)25-20(24-21)14-5-4-8-23-11-14/h4-5,8,11,16-17H,2-3,6-7,9-10,12-13H2,1H3
InChIKeyWIDIEGFCNZTWRM-UHFFFAOYSA-N
XLogP3.15
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 133364518) is 4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CN1CCOC2CN(c3nc(-c4cccnc4)nc4sc5c(c34)CCCC5)CC21.
What is the InChIKey of 4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is WIDIEGFCNZTWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-26-9-10-28-17-13-27(12-16(17)26)21-19-15-6-2-3-7-18(15)29-22(19)25-20(24-21)14-5-4-8-23-11-14/h4-5,8,11,16-17H,2-3,6-7,9-10,12-13H2,1H3.
What are the key properties of 4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 407.54 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 133364518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).