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

C14H21N3O4S — CID 97422689

IUPAC(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-methylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(S(C)(=O)=O)C3)n1
InChIInChI=1S/C14H21N3O4S/c1-11-3-6-15-13(16-11)21-10-14-5-8-20-12(14)4-7-17(9-14)22(2,18)19/h3,6,12H,4-5,7-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyHNZQBJAQJFNCFE-OCCSQVGLSA-N
MW327.41 g/mol
LogP0.60
Rot. Bonds4

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

(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-methylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (PubChem CID 97422689) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-methylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-methylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
PubChem CID97422689
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-methylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(S(C)(=O)=O)C3)n1
InChIInChI=1S/C14H21N3O4S/c1-11-3-6-15-13(16-11)21-10-14-5-8-20-12(14)4-7-17(9-14)22(2,18)19/h3,6,12H,4-5,7-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyHNZQBJAQJFNCFE-OCCSQVGLSA-N
XLogP0.60
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-methylsulfonyl-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-methylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The IUPAC name of (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-methylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (CID 97422689) is (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-methylsulfonyl-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-methylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The canonical SMILES for (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-methylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is Cc1ccnc(OC[C@@]23CCO[C@@H]2CCN(S(C)(=O)=O)C3)n1.
What is the InChIKey of (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-methylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The InChIKey is HNZQBJAQJFNCFE-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-11-3-6-15-13(16-11)21-10-14-5-8-20-12(14)4-7-17(9-14)22(2,18)19/h3,6,12H,4-5,7-10H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-methylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-methylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine has a molecular weight of 327.41 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-methylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is sourced from PubChem (CID 97422689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).