2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine

C20H25N3O4S — CID 121161691

IUPAC2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine
SMILESCOc1nccc(OC2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1
InChIInChI=1S/C20H25N3O4S/c1-26-20-21-11-8-19(22-20)27-17-9-12-23(13-10-17)28(24,25)18-7-6-15-4-2-3-5-16(15)14-18/h6-8,11,14,17H,2-5,9-10,12-13H2,1H3
InChIKeyHQYPUVYLFDUMDQ-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.60
Rot. Bonds5

About 2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine

2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine (PubChem CID 121161691) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine.

Molecular Properties

Compound Name2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine
PubChem CID121161691
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine
SMILESCOc1nccc(OC2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1
InChIInChI=1S/C20H25N3O4S/c1-26-20-21-11-8-19(22-20)27-17-9-12-23(13-10-17)28(24,25)18-7-6-15-4-2-3-5-16(15)14-18/h6-8,11,14,17H,2-5,9-10,12-13H2,1H3
InChIKeyHQYPUVYLFDUMDQ-UHFFFAOYSA-N
XLogP2.60
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine?
The IUPAC name of 2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine (CID 121161691) is 2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine.
What is the SMILES notation for 2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine?
The canonical SMILES for 2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine is COc1nccc(OC2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1.
What is the InChIKey of 2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine?
The InChIKey is HQYPUVYLFDUMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-26-20-21-11-8-19(22-20)27-17-9-12-23(13-10-17)28(24,25)18-7-6-15-4-2-3-5-16(15)14-18/h6-8,11,14,17H,2-5,9-10,12-13H2,1H3.
What are the key properties of 2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine?
2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine has a molecular weight of 403.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]oxypyrimidine is sourced from PubChem (CID 121161691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).