4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine

C17H20N4O3S — CID 133408471

IUPAC4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine
SMILESCc1cc(SCCN2CCOCC2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H20N4O3S/c1-13-12-16(25-11-8-20-6-9-24-10-7-20)19-17(18-13)14-2-4-15(5-3-14)21(22)23/h2-5,12H,6-11H2,1H3
InChIKeyQNUPKXIYTAQYSP-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.78
Rot. Bonds6

About 4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine

4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine (PubChem CID 133408471) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine.

Molecular Properties

Compound Name4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine
PubChem CID133408471
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine
SMILESCc1cc(SCCN2CCOCC2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H20N4O3S/c1-13-12-16(25-11-8-20-6-9-24-10-7-20)19-17(18-13)14-2-4-15(5-3-14)21(22)23/h2-5,12H,6-11H2,1H3
InChIKeyQNUPKXIYTAQYSP-UHFFFAOYSA-N
XLogP2.78
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine?
The IUPAC name of 4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine (CID 133408471) is 4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine.
What is the SMILES notation for 4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine?
The canonical SMILES for 4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine is Cc1cc(SCCN2CCOCC2)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine?
The InChIKey is QNUPKXIYTAQYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-13-12-16(25-11-8-20-6-9-24-10-7-20)19-17(18-13)14-2-4-15(5-3-14)21(22)23/h2-5,12H,6-11H2,1H3.
What are the key properties of 4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine?
4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine has a molecular weight of 360.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine is sourced from PubChem (CID 133408471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).