(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C16H19N5O2 — CID 97423208

IUPAC(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(c2ncccn2)C3)n1
InChIInChI=1S/C16H19N5O2/c1-12-3-6-19-15(20-12)23-11-16-9-21(7-13(16)8-22-10-16)14-17-4-2-5-18-14/h2-6,13H,7-11H2,1H3/t13-,16+/m1/s1
InChIKeyCMJQOQDAEGIUNY-CJNGLKHVSA-N
MW313.36 g/mol
LogP1.11
Rot. Bonds4

About (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 97423208) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID97423208
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(c2ncccn2)C3)n1
InChIInChI=1S/C16H19N5O2/c1-12-3-6-19-15(20-12)23-11-16-9-21(7-13(16)8-22-10-16)14-17-4-2-5-18-14/h2-6,13H,7-11H2,1H3/t13-,16+/m1/s1
InChIKeyCMJQOQDAEGIUNY-CJNGLKHVSA-N
XLogP1.11
TPSA73.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 97423208) is (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is Cc1ccnc(OC[C@]23COC[C@H]2CN(c2ncccn2)C3)n1.
What is the InChIKey of (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is CMJQOQDAEGIUNY-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-12-3-6-19-15(20-12)23-11-16-9-21(7-13(16)8-22-10-16)14-17-4-2-5-18-14/h2-6,13H,7-11H2,1H3/t13-,16+/m1/s1.
What are the key properties of (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 313.36 g/mol, XLogP of 1.11, 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]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 97423208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).