4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

C15H16N6OS — CID 171702089

IUPAC4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(Oc3ncc(C)cn3)C2)n1
InChIInChI=1S/C15H16N6OS/c1-10-6-17-14(18-7-10)22-12-3-4-21(9-12)13-11(5-16)8-19-15(20-13)23-2/h6-8,12H,3-4,9H2,1-2H3
InChIKeySFBVAWDAYKDIMT-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.83
Rot. Bonds4

About 4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 171702089) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID171702089
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(Oc3ncc(C)cn3)C2)n1
InChIInChI=1S/C15H16N6OS/c1-10-6-17-14(18-7-10)22-12-3-4-21(9-12)13-11(5-16)8-19-15(20-13)23-2/h6-8,12H,3-4,9H2,1-2H3
InChIKeySFBVAWDAYKDIMT-UHFFFAOYSA-N
XLogP1.83
TPSA87.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 171702089) is 4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CCC(Oc3ncc(C)cn3)C2)n1.
What is the InChIKey of 4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is SFBVAWDAYKDIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS/c1-10-6-17-14(18-7-10)22-12-3-4-21(9-12)13-11(5-16)8-19-15(20-13)23-2/h6-8,12H,3-4,9H2,1-2H3.
What are the key properties of 4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 328.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 171702089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).