1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea

C15H14F3N5O4 — CID 22156150

IUPAC1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea
SMILESCCOc1nc(N(C(N)=O)c2ccccc2[N+](=O)[O-])nc(C(F)(F)F)c1C
InChIInChI=1S/C15H14F3N5O4/c1-3-27-12-8(2)11(15(16,17)18)20-14(21-12)22(13(19)24)9-6-4-5-7-10(9)23(25)26/h4-7H,3H2,1-2H3,(H2,19,24)
InChIKeyOBKINYDCPJFGCO-UHFFFAOYSA-N
MW385.30 g/mol
LogP3.33
Rot. Bonds5

About 1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea

1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea (PubChem CID 22156150) has the molecular formula C15H14F3N5O4 and a molecular weight of 385.30 g/mol. Its IUPAC name is 1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea
PubChem CID22156150
Molecular FormulaC15H14F3N5O4
Molecular Weight385.30 g/mol
Exact Mass385.10
IUPAC Name1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea
SMILESCCOc1nc(N(C(N)=O)c2ccccc2[N+](=O)[O-])nc(C(F)(F)F)c1C
InChIInChI=1S/C15H14F3N5O4/c1-3-27-12-8(2)11(15(16,17)18)20-14(21-12)22(13(19)24)9-6-4-5-7-10(9)23(25)26/h4-7H,3H2,1-2H3,(H2,19,24)
InChIKeyOBKINYDCPJFGCO-UHFFFAOYSA-N
XLogP3.33
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
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 1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea?
The IUPAC name of 1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea (CID 22156150) is 1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea?
The canonical SMILES for 1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea is CCOc1nc(N(C(N)=O)c2ccccc2[N+](=O)[O-])nc(C(F)(F)F)c1C.
What is the InChIKey of 1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea?
The InChIKey is OBKINYDCPJFGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O4/c1-3-27-12-8(2)11(15(16,17)18)20-14(21-12)22(13(19)24)9-6-4-5-7-10(9)23(25)26/h4-7H,3H2,1-2H3,(H2,19,24).
What are the key properties of 1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea?
1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea has a molecular weight of 385.30 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-5-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-(2-nitrophenyl)urea is sourced from PubChem (CID 22156150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).