2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine

C20H19N3O3S — CID 42846020

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(Oc2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H19N3O3S/c1-14(2)18-12-19(26-17-6-4-3-5-7-17)22-20(21-18)27-13-15-8-10-16(11-9-15)23(24)25/h3-12,14H,13H2,1-2H3
InChIKeyKNWXMFJMTKEPLZ-UHFFFAOYSA-N
MW381.46 g/mol
LogP5.59
Rot. Bonds7

About 2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine

2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine (PubChem CID 42846020) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine
PubChem CID42846020
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(Oc2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H19N3O3S/c1-14(2)18-12-19(26-17-6-4-3-5-7-17)22-20(21-18)27-13-15-8-10-16(11-9-15)23(24)25/h3-12,14H,13H2,1-2H3
InChIKeyKNWXMFJMTKEPLZ-UHFFFAOYSA-N
XLogP5.59
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.46
LogP ≤ 55.59
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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Related Compounds

4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42846022
4-methyl-6-(3-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 46154780
4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033628
2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine
CID 46033524
4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 46154781
4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42845997
2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine
CID 46033925
4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033452
2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033807
4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033291
3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 46033362
4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 695232

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine (CID 42846020) is 2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine is CC(C)c1cc(Oc2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine?
The InChIKey is KNWXMFJMTKEPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-14(2)18-12-19(26-17-6-4-3-5-7-17)22-20(21-18)27-13-15-8-10-16(11-9-15)23(24)25/h3-12,14H,13H2,1-2H3.
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine?
2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine has a molecular weight of 381.46 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine is sourced from PubChem (CID 42846020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).