[(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone

C16H22N4O3 — CID 97459344

IUPAC[(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone
SMILESCOc1cc(N2CC[C@@H]3[C@@H]2CCN3C(=O)[C@H]2CCCO2)ncn1
InChIInChI=1S/C16H22N4O3/c1-22-15-9-14(17-10-18-15)19-6-4-12-11(19)5-7-20(12)16(21)13-3-2-8-23-13/h9-13H,2-8H2,1H3/t11-,12+,13+/m0/s1
InChIKeyGREYGERVYVEOKK-YNEHKIRRSA-N
MW318.38 g/mol
LogP0.84
Rot. Bonds3

About [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone

[(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 97459344) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone
PubChem CID97459344
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name[(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone
SMILESCOc1cc(N2CC[C@@H]3[C@@H]2CCN3C(=O)[C@H]2CCCO2)ncn1
InChIInChI=1S/C16H22N4O3/c1-22-15-9-14(17-10-18-15)19-6-4-12-11(19)5-7-20(12)16(21)13-3-2-8-23-13/h9-13H,2-8H2,1H3/t11-,12+,13+/m0/s1
InChIKeyGREYGERVYVEOKK-YNEHKIRRSA-N
XLogP0.84
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone with MolForge

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Related Compounds

(2R,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97386284
(2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97387165
(2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461053
(2S,3aS,6aS)-N-(2-methoxyethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461060
(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97950734
(2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127024005
(2S)-4-(6-methoxypyrimidin-4-yl)-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 134689310
(2R)-4-(6-methoxypyrimidin-4-yl)-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 134689915
(2S)-N-(2-methoxyethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 134690089
(2R)-N-[2-(dimethylamino)ethyl]-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 134690287
[4-(4-Methoxypyrimidin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 22617965
[(2R,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone
CID 97386289

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone (CID 97459344) is [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone is COc1cc(N2CC[C@@H]3[C@@H]2CCN3C(=O)[C@H]2CCCO2)ncn1.
What is the InChIKey of [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone?
The InChIKey is GREYGERVYVEOKK-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-22-15-9-14(17-10-18-15)19-6-4-12-11(19)5-7-20(12)16(21)13-3-2-8-23-13/h9-13H,2-8H2,1H3/t11-,12+,13+/m0/s1.
What are the key properties of [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone?
[(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone has a molecular weight of 318.38 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 97459344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).