4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

C16H19F2N5O2S — CID 163349309

IUPAC4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCOC(C(=O)N3CCC(F)(F)CC3)C2)n1
InChIInChI=1S/C16H19F2N5O2S/c1-26-15-20-9-11(8-19)13(21-15)23-6-7-25-12(10-23)14(24)22-4-2-16(17,18)3-5-22/h9,12H,2-7,10H2,1H3
InChIKeyIMXJMFWPKZOCFA-UHFFFAOYSA-N
MW383.42 g/mol
LogP1.53
Rot. Bonds3

About 4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 163349309) has the molecular formula C16H19F2N5O2S and a molecular weight of 383.42 g/mol. Its IUPAC name is 4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID163349309
Molecular FormulaC16H19F2N5O2S
Molecular Weight383.42 g/mol
Exact Mass383.12
IUPAC Name4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCOC(C(=O)N3CCC(F)(F)CC3)C2)n1
InChIInChI=1S/C16H19F2N5O2S/c1-26-15-20-9-11(8-19)13(21-15)23-6-7-25-12(10-23)14(24)22-4-2-16(17,18)3-5-22/h9,12H,2-7,10H2,1H3
InChIKeyIMXJMFWPKZOCFA-UHFFFAOYSA-N
XLogP1.53
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 163349309) is 4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CCOC(C(=O)N3CCC(F)(F)CC3)C2)n1.
What is the InChIKey of 4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is IMXJMFWPKZOCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O2S/c1-26-15-20-9-11(8-19)13(21-15)23-6-7-25-12(10-23)14(24)22-4-2-16(17,18)3-5-22/h9,12H,2-7,10H2,1H3.
What are the key properties of 4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 383.42 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163349309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).