1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide

C16H21N5O2S — CID 171993013

IUPAC1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
SMILESCSc1ncc(C#N)c(N2CCC(C(=O)NC3CCOCC3)C2)n1
InChIInChI=1S/C16H21N5O2S/c1-24-16-18-9-12(8-17)14(20-16)21-5-2-11(10-21)15(22)19-13-3-6-23-7-4-13/h9,11,13H,2-7,10H2,1H3,(H,19,22)
InChIKeySJHJXVWPVCKWKU-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.19
Rot. Bonds4

About 1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide

1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide (PubChem CID 171993013) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
PubChem CID171993013
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
SMILESCSc1ncc(C#N)c(N2CCC(C(=O)NC3CCOCC3)C2)n1
InChIInChI=1S/C16H21N5O2S/c1-24-16-18-9-12(8-17)14(20-16)21-5-2-11(10-21)15(22)19-13-3-6-23-7-4-13/h9,11,13H,2-7,10H2,1H3,(H,19,22)
InChIKeySJHJXVWPVCKWKU-UHFFFAOYSA-N
XLogP1.19
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171993187
2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 166602573
1-(3-cyano-6-methyl-2-pyridinyl)-N-(oxan-4-yl)piperidine-3-carboxamide
CID 165431329
N-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-2-methylpyrazole-3-carboxamide
CID 172891499
1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163345409
2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165431697
1-(3-chloro-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171992660
1-(3-cyano-6-methyl-2-pyridinyl)-N-cyclopropylazetidine-3-carboxamide
CID 171327976
1-(3-cyano-4,6-dimethyl-2-pyridinyl)-N-(oxan-4-yl)piperidine-4-carboxamide
CID 171992627
1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea
CID 166603407
4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 171702089
1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171992718

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide (CID 171993013) is 1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide is CSc1ncc(C#N)c(N2CCC(C(=O)NC3CCOCC3)C2)n1.
What is the InChIKey of 1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is SJHJXVWPVCKWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-24-16-18-9-12(8-17)14(20-16)21-5-2-11(10-21)15(22)19-13-3-6-23-7-4-13/h9,11,13H,2-7,10H2,1H3,(H,19,22).
What are the key properties of 1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide?
1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 171993013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).