N-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide

C16H18N4O2S — CID 2592863

IUPACN-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C16H18N4O2S/c21-15(12-23-16-17-6-1-7-18-16)19-13-2-4-14(5-3-13)20-8-10-22-11-9-20/h1-7H,8-12H2,(H,19,21)
InChIKeySWXOBKJOYXEMRX-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.04
Rot. Bonds5

About N-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 2592863) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID2592863
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C16H18N4O2S/c21-15(12-23-16-17-6-1-7-18-16)19-13-2-4-14(5-3-13)20-8-10-22-11-9-20/h1-7H,8-12H2,(H,19,21)
InChIKeySWXOBKJOYXEMRX-UHFFFAOYSA-N
XLogP2.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 2592863) is N-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is SWXOBKJOYXEMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c21-15(12-23-16-17-6-1-7-18-16)19-13-2-4-14(5-3-13)20-8-10-22-11-9-20/h1-7H,8-12H2,(H,19,21).
What are the key properties of N-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 330.41 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 2592863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).