(4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone

C13H16N2OS — CID 171950608

IUPAC(4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1ccnc(C(=O)C2CC3CCC(C2)S3)n1
InChIInChI=1S/C13H16N2OS/c1-8-4-5-14-13(15-8)12(16)9-6-10-2-3-11(7-9)17-10/h4-5,9-11H,2-3,6-7H2,1H3
InChIKeyUTMLYMPHBJUGNA-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.64
Rot. Bonds2

About (4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone

(4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171950608) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is (4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171950608
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name(4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1ccnc(C(=O)C2CC3CCC(C2)S3)n1
InChIInChI=1S/C13H16N2OS/c1-8-4-5-14-13(15-8)12(16)9-6-10-2-3-11(7-9)17-10/h4-5,9-11H,2-3,6-7H2,1H3
InChIKeyUTMLYMPHBJUGNA-UHFFFAOYSA-N
XLogP2.64
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171950608) is (4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone is Cc1ccnc(C(=O)C2CC3CCC(C2)S3)n1.
What is the InChIKey of (4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is UTMLYMPHBJUGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8-4-5-14-13(15-8)12(16)9-6-10-2-3-11(7-9)17-10/h4-5,9-11H,2-3,6-7H2,1H3.
What are the key properties of (4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
(4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 248.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171950608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).