4-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine

C18H15N3O3S — CID 2823614

IUPAC4-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine
SMILESCOc1ccc(-c2ccnc(SCc3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C18H15N3O3S/c1-24-16-7-5-14(6-8-16)17-9-10-19-18(20-17)25-12-13-3-2-4-15(11-13)21(22)23/h2-11H,12H2,1H3
InChIKeyQOYNYNJREJQYDL-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.35
Rot. Bonds6

About 4-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine

4-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine (PubChem CID 2823614) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine
PubChem CID2823614
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name4-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine
SMILESCOc1ccc(-c2ccnc(SCc3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C18H15N3O3S/c1-24-16-7-5-14(6-8-16)17-9-10-19-18(20-17)25-12-13-3-2-4-15(11-13)21(22)23/h2-11H,12H2,1H3
InChIKeyQOYNYNJREJQYDL-UHFFFAOYSA-N
XLogP4.35
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine (CID 2823614) is 4-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine is COc1ccc(-c2ccnc(SCc3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine?
The InChIKey is QOYNYNJREJQYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-24-16-7-5-14(6-8-16)17-9-10-19-18(20-17)25-12-13-3-2-4-15(11-13)21(22)23/h2-11H,12H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine?
4-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine has a molecular weight of 353.40 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 2823614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).