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

C15H21BrN4O2S — CID 171993187

IUPAC1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
SMILESCSc1ncc(Br)c(N2CCC(C(=O)NC3CCOCC3)C2)n1
InChIInChI=1S/C15H21BrN4O2S/c1-23-15-17-8-12(16)13(19-15)20-5-2-10(9-20)14(21)18-11-3-6-22-7-4-11/h8,10-11H,2-7,9H2,1H3,(H,18,21)
InChIKeyHZCPGBYVIWGHPP-UHFFFAOYSA-N
MW401.33 g/mol
LogP2.08
Rot. Bonds4

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

1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide (PubChem CID 171993187) has the molecular formula C15H21BrN4O2S and a molecular weight of 401.33 g/mol. Its IUPAC name is 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
PubChem CID171993187
Molecular FormulaC15H21BrN4O2S
Molecular Weight401.33 g/mol
Exact Mass400.06
IUPAC Name1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
SMILESCSc1ncc(Br)c(N2CCC(C(=O)NC3CCOCC3)C2)n1
InChIInChI=1S/C15H21BrN4O2S/c1-23-15-17-8-12(16)13(19-15)20-5-2-10(9-20)14(21)18-11-3-6-22-7-4-11/h8,10-11H,2-7,9H2,1H3,(H,18,21)
InChIKeyHZCPGBYVIWGHPP-UHFFFAOYSA-N
XLogP2.08
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163345409
1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171993013
2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165431697
1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171992718
1-(3-chloro-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171992660
N-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyridine-3-carboxamide
CID 175649792
1-(3-cyano-6-methyl-2-pyridinyl)-N-(oxan-4-yl)piperidine-3-carboxamide
CID 165431329
1-(1-methylbenzimidazol-2-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171994514
1-(1,3-benzoxazol-2-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171994540
1-(5-fluoro-2-pyridinyl)-N-(oxan-4-yl)piperidine-3-carboxamide
CID 165431316
1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide
CID 165431884
N-(oxan-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 165431568

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide (CID 171993187) is 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide is CSc1ncc(Br)c(N2CCC(C(=O)NC3CCOCC3)C2)n1.
What is the InChIKey of 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is HZCPGBYVIWGHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O2S/c1-23-15-17-8-12(16)13(19-15)20-5-2-10(9-20)14(21)18-11-3-6-22-7-4-11/h8,10-11H,2-7,9H2,1H3,(H,18,21).
What are the key properties of 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide?
1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 401.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 171993187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).