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

C18H20F3N5O4 — CID 155825472

IUPAC(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(c2ncccn2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O2.C2HF3O2/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;3-2(4,5)1(6)7/h2-6,13H,7-11H2,1H3;(H,6,7)/t13-,16+;/m1./s1
InChIKeyBFQRLMDGJWJXCX-CACIRBSMSA-N
MW427.38 g/mol
LogP1.74
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;2,2,2-trifluoroacetic acid

(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155825472) has the molecular formula C18H20F3N5O4 and a molecular weight of 427.38 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID155825472
Molecular FormulaC18H20F3N5O4
Molecular Weight427.38 g/mol
Exact Mass427.15
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;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(c2ncccn2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O2.C2HF3O2/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;3-2(4,5)1(6)7/h2-6,13H,7-11H2,1H3;(H,6,7)/t13-,16+;/m1./s1
InChIKeyBFQRLMDGJWJXCX-CACIRBSMSA-N
XLogP1.74
TPSA110.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 155825472) is (3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is Cc1ccnc(OC[C@]23COC[C@H]2CN(c2ncccn2)C3)n1.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is BFQRLMDGJWJXCX-CACIRBSMSA-N. The full InChI is InChI=1S/C16H19N5O2.C2HF3O2/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;3-2(4,5)1(6)7/h2-6,13H,7-11H2,1H3;(H,6,7)/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;2,2,2-trifluoroacetic acid?
(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 427.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).