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

C18H19N5O — CID 126931684

IUPAC2-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole
SMILESCc1cc(N2CC3CN(c4nc5ccccc5o4)CC3C2)ncn1
InChIInChI=1S/C18H19N5O/c1-12-6-17(20-11-19-12)22-7-13-9-23(10-14(13)8-22)18-21-15-4-2-3-5-16(15)24-18/h2-6,11,13-14H,7-10H2,1H3
InChIKeyXLPSKZGASWZFSI-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.50
Rot. Bonds2

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

2-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole (PubChem CID 126931684) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole
PubChem CID126931684
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name2-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole
SMILESCc1cc(N2CC3CN(c4nc5ccccc5o4)CC3C2)ncn1
InChIInChI=1S/C18H19N5O/c1-12-6-17(20-11-19-12)22-7-13-9-23(10-14(13)8-22)18-21-15-4-2-3-5-16(15)24-18/h2-6,11,13-14H,7-10H2,1H3
InChIKeyXLPSKZGASWZFSI-UHFFFAOYSA-N
XLogP2.50
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
8-methyl-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
CID 163929188
[2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanol
CID 123655992
2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-3-pyrrolidin-1-ylquinoxaline
CID 108773538
2-methyl-4-[[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-oxazole
CID 126931815
2-[2-(2-methylpyrazol-3-yl)ethyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126931844
3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole
CID 126931726
(2R,6R)-2,6-dimethyl-4-(6-methylpyrimidin-4-yl)morpholine
CID 42270575
5-(5-fluoropyrimidin-2-yl)-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126931694
2-tert-butyl-1-[1-(6-methylpyrimidin-4-yl)azetidin-3-yl]benzimidazole
CID 154575917
2-[3-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1,3-benzoxazole
CID 126788904
2-methyl-4-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrido[3,4-d]pyrimidine
CID 126931938

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole (CID 126931684) is 2-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole is Cc1cc(N2CC3CN(c4nc5ccccc5o4)CC3C2)ncn1.
What is the InChIKey of 2-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole?
The InChIKey is XLPSKZGASWZFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-12-6-17(20-11-19-12)22-7-13-9-23(10-14(13)8-22)18-21-15-4-2-3-5-16(15)24-18/h2-6,11,13-14H,7-10H2,1H3.
What are the key properties of 2-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole?
2-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole has a molecular weight of 321.38 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 126931684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).