(4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

C14H18N2O2S — CID 171950618

IUPAC(4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1ccnc(C(=O)C2CC3CCCC(C2)S3=O)n1
InChIInChI=1S/C14H18N2O2S/c1-9-5-6-15-14(16-9)13(17)10-7-11-3-2-4-12(8-10)19(11)18/h5-6,10-12H,2-4,7-8H2,1H3
InChIKeyTXXUPZGNFVJDDR-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.05
Rot. Bonds2

About (4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

(4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171950618) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is (4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171950618
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name(4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1ccnc(C(=O)C2CC3CCCC(C2)S3=O)n1
InChIInChI=1S/C14H18N2O2S/c1-9-5-6-15-14(16-9)13(17)10-7-11-3-2-4-12(8-10)19(11)18/h5-6,10-12H,2-4,7-8H2,1H3
InChIKeyTXXUPZGNFVJDDR-UHFFFAOYSA-N
XLogP2.05
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone
CID 171950619
(4-methylpyrimidin-2-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950608
(2-methyl-3-pyridinyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950396
(6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950643
(6-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950338
(4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950288
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone
CID 171950606
(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944446
imidazo[1,2-a]pyridin-5-yl-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945752
(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944912
[4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949151
[2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949801

Frequently Asked Questions

What is the IUPAC name of (4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171950618) is (4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is Cc1ccnc(C(=O)C2CC3CCCC(C2)S3=O)n1.
What is the InChIKey of (4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is TXXUPZGNFVJDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9-5-6-15-14(16-9)13(17)10-7-11-3-2-4-12(8-10)19(11)18/h5-6,10-12H,2-4,7-8H2,1H3.
What are the key properties of (4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(4-methylpyrimidin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 278.38 g/mol, XLogP of 2.05, 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)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171950618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).