3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C19H25N5O — CID 126934111

IUPAC3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCc1cncnc1N1CC2CN(Cc3noc4c3CCCC4)CC2C1
InChIInChI=1S/C19H25N5O/c1-13-6-20-12-21-19(13)24-9-14-7-23(8-15(14)10-24)11-17-16-4-2-3-5-18(16)25-22-17/h6,12,14-15H,2-5,7-11H2,1H3
InChIKeyXIQRLXOIGQHJSM-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.22
Rot. Bonds3

About 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 126934111) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID126934111
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCc1cncnc1N1CC2CN(Cc3noc4c3CCCC4)CC2C1
InChIInChI=1S/C19H25N5O/c1-13-6-20-12-21-19(13)24-9-14-7-23(8-15(14)10-24)11-17-16-4-2-3-5-18(16)25-22-17/h6,12,14-15H,2-5,7-11H2,1H3
InChIKeyXIQRLXOIGQHJSM-UHFFFAOYSA-N
XLogP2.22
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 126934111) is 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is Cc1cncnc1N1CC2CN(Cc3noc4c3CCCC4)CC2C1.
What is the InChIKey of 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is XIQRLXOIGQHJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-13-6-20-12-21-19(13)24-9-14-7-23(8-15(14)10-24)11-17-16-4-2-3-5-18(16)25-22-17/h6,12,14-15H,2-5,7-11H2,1H3.
What are the key properties of 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 339.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 126934111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).