(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C19H22F3N5O4 — CID 127021876

IUPAC(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(c2ncccn2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O2.C2HF3O2/c1-13-3-8-20-16(21-13)24-12-17-5-10-23-14(17)4-9-22(11-17)15-18-6-2-7-19-15;3-2(4,5)1(6)7/h2-3,6-8,14H,4-5,9-12H2,1H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyXBUDKGUFTSHOPZ-CVLQQERVSA-N
MW441.41 g/mol
LogP2.27
Rot. Bonds4

About (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid

(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 127021876) has the molecular formula C19H22F3N5O4 and a molecular weight of 441.41 g/mol. Its IUPAC name is (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID127021876
Molecular FormulaC19H22F3N5O4
Molecular Weight441.41 g/mol
Exact Mass441.16
IUPAC Name(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(c2ncccn2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O2.C2HF3O2/c1-13-3-8-20-16(21-13)24-12-17-5-10-23-14(17)4-9-22(11-17)15-18-6-2-7-19-15;3-2(4,5)1(6)7/h2-3,6-8,14H,4-5,9-12H2,1H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyXBUDKGUFTSHOPZ-CVLQQERVSA-N
XLogP2.27
TPSA110.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 127021876) is (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid is Cc1ccnc(OC[C@@]23CCO[C@@H]2CCN(c2ncccn2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is XBUDKGUFTSHOPZ-CVLQQERVSA-N. The full InChI is InChI=1S/C17H21N5O2.C2HF3O2/c1-13-3-8-20-16(21-13)24-12-17-5-10-23-14(17)4-9-22(11-17)15-18-6-2-7-19-15;3-2(4,5)1(6)7/h2-3,6-8,14H,4-5,9-12H2,1H3;(H,6,7)/t14-,17+;/m1./s1.
What are the key properties of (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 441.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).