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

C17H21N5O2 — CID 97422684

IUPAC(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(c2ncccn2)C3)n1
InChIInChI=1S/C17H21N5O2/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/h2-3,6-8,14H,4-5,9-12H2,1H3/t14-,17+/m1/s1
InChIKeyZLHDQGVUEZSVTI-PBHICJAKSA-N
MW327.39 g/mol
LogP1.64
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

(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (PubChem CID 97422684) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 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.

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
PubChem CID97422684
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
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
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(c2ncccn2)C3)n1
InChIInChI=1S/C17H21N5O2/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/h2-3,6-8,14H,4-5,9-12H2,1H3/t14-,17+/m1/s1
InChIKeyZLHDQGVUEZSVTI-PBHICJAKSA-N
XLogP1.64
TPSA73.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine 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?
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 (CID 97422684) is (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.
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?
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 is Cc1ccnc(OC[C@@]23CCO[C@@H]2CCN(c2ncccn2)C3)n1.
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?
The InChIKey is ZLHDQGVUEZSVTI-PBHICJAKSA-N. The full InChI is InChI=1S/C17H21N5O2/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/h2-3,6-8,14H,4-5,9-12H2,1H3/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?
(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine has a molecular weight of 327.39 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 97422684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).