(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone

C13H17ClN4OS — CID 47289177

IUPAC(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone
SMILESO=C(c1nc(N2CCCC2)ncc1Cl)N1CCSCC1
InChIInChI=1S/C13H17ClN4OS/c14-10-9-15-13(18-3-1-2-4-18)16-11(10)12(19)17-5-7-20-8-6-17/h9H,1-8H2
InChIKeyABOCGMFQJUIBIP-UHFFFAOYSA-N
MW312.83 g/mol
LogP1.92
Rot. Bonds2

About (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone

(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone (PubChem CID 47289177) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone
PubChem CID47289177
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone
SMILESO=C(c1nc(N2CCCC2)ncc1Cl)N1CCSCC1
InChIInChI=1S/C13H17ClN4OS/c14-10-9-15-13(18-3-1-2-4-18)16-11(10)12(19)17-5-7-20-8-6-17/h9H,1-8H2
InChIKeyABOCGMFQJUIBIP-UHFFFAOYSA-N
XLogP1.92
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone?
The IUPAC name of (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone (CID 47289177) is (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone.
What is the SMILES notation for (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone?
The canonical SMILES for (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone is O=C(c1nc(N2CCCC2)ncc1Cl)N1CCSCC1.
What is the InChIKey of (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone?
The InChIKey is ABOCGMFQJUIBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c14-10-9-15-13(18-3-1-2-4-18)16-11(10)12(19)17-5-7-20-8-6-17/h9H,1-8H2.
What are the key properties of (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone?
(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone has a molecular weight of 312.83 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 47289177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).