2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

C21H30N6O — CID 126932438

IUPAC2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCC(C)(C)c1cc(N2CC3CN(Cc4cc5n(n4)CCOC5)CC3C2)ncn1
InChIInChI=1S/C21H30N6O/c1-21(2,3)19-7-20(23-14-22-19)26-10-15-8-25(9-16(15)11-26)12-17-6-18-13-28-5-4-27(18)24-17/h6-7,14-16H,4-5,8-13H2,1-3H3
InChIKeyXBZHNKOBJXINMH-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.07
Rot. Bonds3

About 2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 126932438) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID126932438
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCC(C)(C)c1cc(N2CC3CN(Cc4cc5n(n4)CCOC5)CC3C2)ncn1
InChIInChI=1S/C21H30N6O/c1-21(2,3)19-7-20(23-14-22-19)26-10-15-8-25(9-16(15)11-26)12-17-6-18-13-28-5-4-27(18)24-17/h6-7,14-16H,4-5,8-13H2,1-3H3
InChIKeyXBZHNKOBJXINMH-UHFFFAOYSA-N
XLogP2.07
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine with MolForge

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Related Compounds

6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one
CID 126932448
5-(6-tert-butylpyrimidin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932493
2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932591
2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 126932481
5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932492
3-[[5-(6-tert-butylpyrimidin-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 126932529
2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 126893915
3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 126932495
2-(6-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 126932309
5-(6-cyclopropylpyrimidin-4-yl)-2-[(1-methylimidazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932785
2-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 126946513
6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethanamine;hydrochloride
CID 155970187

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of 2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 126932438) is 2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is CC(C)(C)c1cc(N2CC3CN(Cc4cc5n(n4)CCOC5)CC3C2)ncn1.
What is the InChIKey of 2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is XBZHNKOBJXINMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-21(2,3)19-7-20(23-14-22-19)26-10-15-8-25(9-16(15)11-26)12-17-6-18-13-28-5-4-27(18)24-17/h6-7,14-16H,4-5,8-13H2,1-3H3.
What are the key properties of 2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 382.51 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 126932438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).