[3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone

C19H22N6O3 — CID 138380275

IUPAC[3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
SMILESCc1cc(CN2CC3CN(C(=O)c4cn5cccnc5n4)CC3(CO)C2)on1
InChIInChI=1S/C19H22N6O3/c1-13-5-15(28-22-13)8-23-6-14-7-25(11-19(14,10-23)12-26)17(27)16-9-24-4-2-3-20-18(24)21-16/h2-5,9,14,26H,6-8,10-12H2,1H3
InChIKeyLSQYTQUIGKBHJK-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.59
Rot. Bonds4

About [3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone

[3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone (PubChem CID 138380275) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is [3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
PubChem CID138380275
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name[3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
SMILESCc1cc(CN2CC3CN(C(=O)c4cn5cccnc5n4)CC3(CO)C2)on1
InChIInChI=1S/C19H22N6O3/c1-13-5-15(28-22-13)8-23-6-14-7-25(11-19(14,10-23)12-26)17(27)16-9-24-4-2-3-20-18(24)21-16/h2-5,9,14,26H,6-8,10-12H2,1H3
InChIKeyLSQYTQUIGKBHJK-UHFFFAOYSA-N
XLogP0.59
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone with MolForge

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Related Compounds

[2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 138385833
[3a-(hydroxymethyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 137345698
(3aR,6aR)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133135249
(3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 77082205
[(3aS,6aS)-3a-(hydroxymethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 166616327
5-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyrazin-2-one
CID 138382440
azepan-1-yl(imidazo[1,2-a]pyrimidin-2-yl)methanone
CID 94146892
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 46419065
3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-N-methylpyrrolidine-3-carboxamide
CID 127249251
[(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 133122092
N-[[(1R,2S,3R,4R)-4-hydroxy-6-(imidazo[1,2-a]pyrimidine-2-carbonyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide
CID 162626733
[3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 138380198

Frequently Asked Questions

What is the IUPAC name of [3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
The IUPAC name of [3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone (CID 138380275) is [3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone.
What is the SMILES notation for [3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
The canonical SMILES for [3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone is Cc1cc(CN2CC3CN(C(=O)c4cn5cccnc5n4)CC3(CO)C2)on1.
What is the InChIKey of [3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
The InChIKey is LSQYTQUIGKBHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-13-5-15(28-22-13)8-23-6-14-7-25(11-19(14,10-23)12-26)17(27)16-9-24-4-2-3-20-18(24)21-16/h2-5,9,14,26H,6-8,10-12H2,1H3.
What are the key properties of [3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
[3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone has a molecular weight of 382.42 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone is sourced from PubChem (CID 138380275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).