4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine

C14H17N3OS — CID 126482383

IUPAC4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(-c2ccnc(OC(C)(C)C)c2)n1
InChIInChI=1S/C14H17N3OS/c1-14(2,3)18-12-9-10(5-7-15-12)11-6-8-16-13(17-11)19-4/h5-9H,1-4H3
InChIKeyPPHXOKPGMIWKFE-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.44
Rot. Bonds3

About 4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine

4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine (PubChem CID 126482383) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine
PubChem CID126482383
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(-c2ccnc(OC(C)(C)C)c2)n1
InChIInChI=1S/C14H17N3OS/c1-14(2,3)18-12-9-10(5-7-15-12)11-6-8-16-13(17-11)19-4/h5-9H,1-4H3
InChIKeyPPHXOKPGMIWKFE-UHFFFAOYSA-N
XLogP3.44
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine (CID 126482383) is 4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine is CSc1nccc(-c2ccnc(OC(C)(C)C)c2)n1.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine?
The InChIKey is PPHXOKPGMIWKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-14(2,3)18-12-9-10(5-7-15-12)11-6-8-16-13(17-11)19-4/h5-9H,1-4H3.
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine?
4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine has a molecular weight of 275.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 126482383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).