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

C21H28N6O2 — CID 126932304

IUPAC[2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone
SMILESCC(C)(C)c1cc(N2CC3CN(C(=O)c4cc5n(n4)CCCO5)CC3C2)ncn1
InChIInChI=1S/C21H28N6O2/c1-21(2,3)17-8-18(23-13-22-17)25-9-14-11-26(12-15(14)10-25)20(28)16-7-19-27(24-16)5-4-6-29-19/h7-8,13-15H,4-6,9-12H2,1-3H3
InChIKeyUYBMQBCPZSTNCO-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.96
Rot. Bonds2

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

[2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone (PubChem CID 126932304) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is [2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone.

Molecular Properties

Compound Name[2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone
PubChem CID126932304
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name[2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone
SMILESCC(C)(C)c1cc(N2CC3CN(C(=O)c4cc5n(n4)CCCO5)CC3C2)ncn1
InChIInChI=1S/C21H28N6O2/c1-21(2,3)17-8-18(23-13-22-17)25-9-14-11-26(12-15(14)10-25)20(28)16-7-19-27(24-16)5-4-6-29-19/h7-8,13-15H,4-6,9-12H2,1-3H3
InChIKeyUYBMQBCPZSTNCO-UHFFFAOYSA-N
XLogP1.96
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)methanone
CID 119100488
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone
CID 139481971
[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone
CID 139482857
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 129513359
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 129513360
[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone;sulfane
CID 157430042
N,6-dimethyl-N-(1-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carbonyl}piperidin-4-yl)pyrimidin-4-amine
CID 126889209
N-cyclopropyl-6-methyl-N-(1-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carbonyl}piperidin-4-yl)pyrimidin-4-amine
CID 126890390
N-cyclopropyl-6-methoxy-N-(1-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carbonyl}piperidin-4-yl)pyrimidin-4-amine
CID 126891097
N4-cyclopropyl-N6,N6-dimethyl-N4-(1-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carbonyl}piperidin-4-yl)pyrimidine-4,6-diamine
CID 126891399
4-methyl-6-(5-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carbonyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidine
CID 126931664
4-(propan-2-yl)-6-(5-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carbonyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidine
CID 126931968

Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone?
The IUPAC name of [2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone (CID 126932304) is [2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone.
What is the SMILES notation for [2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone?
The canonical SMILES for [2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone is CC(C)(C)c1cc(N2CC3CN(C(=O)c4cc5n(n4)CCCO5)CC3C2)ncn1.
What is the InChIKey of [2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone?
The InChIKey is UYBMQBCPZSTNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-21(2,3)17-8-18(23-13-22-17)25-9-14-11-26(12-15(14)10-25)20(28)16-7-19-27(24-16)5-4-6-29-19/h7-8,13-15H,4-6,9-12H2,1-3H3.
What are the key properties of [2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone?
[2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone has a molecular weight of 396.50 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone is sourced from PubChem (CID 126932304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).