[(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

C17H21N5O3 — CID 97421356

IUPAC[(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
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(C(=O)c2ccnn2C)C3)n1
InChIInChI=1S/C17H21N5O3/c1-12-3-5-18-16(20-12)25-11-17-9-22(7-13(17)8-24-10-17)15(23)14-4-6-19-21(14)2/h3-6,13H,7-11H2,1-2H3/t13-,17+/m1/s1
InChIKeyBFILINKGWYJJKM-DYVFJYSZSA-N
MW343.39 g/mol
LogP0.69
Rot. Bonds4

About [(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

[(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 (PubChem CID 97421356) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID97421356
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name[(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
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(C(=O)c2ccnn2C)C3)n1
InChIInChI=1S/C17H21N5O3/c1-12-3-5-18-16(20-12)25-11-17-9-22(7-13(17)8-24-10-17)15(23)14-4-6-19-21(14)2/h3-6,13H,7-11H2,1-2H3/t13-,17+/m1/s1
InChIKeyBFILINKGWYJJKM-DYVFJYSZSA-N
XLogP0.69
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccnc(OC[C@]23COC[C@H]2CN(C(=O)c2ccnn2C)C3)n1.
What is the InChIKey of [(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?
The InChIKey is BFILINKGWYJJKM-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12-3-5-18-16(20-12)25-11-17-9-22(7-13(17)8-24-10-17)15(23)14-4-6-19-21(14)2/h3-6,13H,7-11H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 343.39 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 97421356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).