[(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone

C18H23N5O3 — CID 124821899

IUPAC[(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCc1ccnc(OCC[C@H]2CO[C@H]3CN(C(=O)c4ccn(C)n4)C[C@@H]23)n1
InChIInChI=1S/C18H23N5O3/c1-12-3-6-19-18(20-12)25-8-5-13-11-26-16-10-23(9-14(13)16)17(24)15-4-7-22(2)21-15/h3-4,6-7,13-14,16H,5,8-11H2,1-2H3/t13-,14-,16-/m0/s1
InChIKeyYWFVENORIQIHIP-DZKIICNBSA-N
MW357.41 g/mol
LogP1.07
Rot. Bonds5

About [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone

[(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 124821899) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID124821899
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name[(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCc1ccnc(OCC[C@H]2CO[C@H]3CN(C(=O)c4ccn(C)n4)C[C@@H]23)n1
InChIInChI=1S/C18H23N5O3/c1-12-3-6-19-18(20-12)25-8-5-13-11-26-16-10-23(9-14(13)16)17(24)15-4-7-22(2)21-15/h3-4,6-7,13-14,16H,5,8-11H2,1-2H3/t13-,14-,16-/m0/s1
InChIKeyYWFVENORIQIHIP-DZKIICNBSA-N
XLogP1.07
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone with MolForge

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Related Compounds

[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
CID 97369188
[(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 97421356
Sdccgsbi-0662811.P001
CID 134790078
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 124246571
N-[2-[(8R)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide
CID 124810780
N-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide
CID 124810782
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 124812899
N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 124812901
N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide
CID 133136972
N-[[(3R,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155837162
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155848744
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155853898

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone (CID 124821899) is [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone is Cc1ccnc(OCC[C@H]2CO[C@H]3CN(C(=O)c4ccn(C)n4)C[C@@H]23)n1.
What is the InChIKey of [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is YWFVENORIQIHIP-DZKIICNBSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-12-3-6-19-18(20-12)25-8-5-13-11-26-16-10-23(9-14(13)16)17(24)15-4-7-22(2)21-15/h3-4,6-7,13-14,16H,5,8-11H2,1-2H3/t13-,14-,16-/m0/s1.
What are the key properties of [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone?
[(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 357.41 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 124821899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).