4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine

C20H20N4O3S — CID 133363720

IUPAC4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine
SMILESCCc1cc(N2CCOC(c3cccs3)C2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H20N4O3S/c1-2-15-12-19(23-9-10-27-17(13-23)18-4-3-11-28-18)22-20(21-15)14-5-7-16(8-6-14)24(25)26/h3-8,11-12,17H,2,9-10,13H2,1H3
InChIKeyGSVVWHSBTBNESC-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.25
Rot. Bonds5

About 4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine

4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine (PubChem CID 133363720) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine.

Molecular Properties

Compound Name4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine
PubChem CID133363720
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine
SMILESCCc1cc(N2CCOC(c3cccs3)C2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H20N4O3S/c1-2-15-12-19(23-9-10-27-17(13-23)18-4-3-11-28-18)22-20(21-15)14-5-7-16(8-6-14)24(25)26/h3-8,11-12,17H,2,9-10,13H2,1H3
InChIKeyGSVVWHSBTBNESC-UHFFFAOYSA-N
XLogP4.25
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.25
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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Related Compounds

(2S)-2-(5-chlorothiophen-2-yl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine
CID 100630788
4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine
CID 133363496
4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine
CID 133363702
4-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-2-thiophen-2-ylmorpholine
CID 133363568
2-[1-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-3-yl]acetamide
CID 133355905
1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 133285317
4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
CID 133363573
4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)-2-(5-methylfuran-2-yl)morpholine
CID 119039238
trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol
CID 97185430
4-(4-methyl-3-nitro-2-pyridinyl)-2-thiophen-2-ylmorpholine
CID 133363579
7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60523910
4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine
CID 52519796

Frequently Asked Questions

What is the IUPAC name of 4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine?
The IUPAC name of 4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine (CID 133363720) is 4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine.
What is the SMILES notation for 4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine?
The canonical SMILES for 4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine is CCc1cc(N2CCOC(c3cccs3)C2)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine?
The InChIKey is GSVVWHSBTBNESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-2-15-12-19(23-9-10-27-17(13-23)18-4-3-11-28-18)22-20(21-15)14-5-7-16(8-6-14)24(25)26/h3-8,11-12,17H,2,9-10,13H2,1H3.
What are the key properties of 4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine?
4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine has a molecular weight of 396.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine is sourced from PubChem (CID 133363720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).