3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea

C13H12FN5O4 — CID 23153022

IUPAC3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2F)ncn1
InChIInChI=1S/C13H12FN5O4/c1-18(2)13(20)17-11-6-12(16-7-15-11)23-10-4-3-8(19(21)22)5-9(10)14/h3-7H,1-2H3,(H,15,16,17,20)
InChIKeyHCERVBLFKCBJJL-UHFFFAOYSA-N
MW321.27 g/mol
LogP2.41
Rot. Bonds4

About 3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea

3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea (PubChem CID 23153022) has the molecular formula C13H12FN5O4 and a molecular weight of 321.27 g/mol. Its IUPAC name is 3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea
PubChem CID23153022
Molecular FormulaC13H12FN5O4
Molecular Weight321.27 g/mol
Exact Mass321.09
IUPAC Name3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2F)ncn1
InChIInChI=1S/C13H12FN5O4/c1-18(2)13(20)17-11-6-12(16-7-15-11)23-10-4-3-8(19(21)22)5-9(10)14/h3-7H,1-2H3,(H,15,16,17,20)
InChIKeyHCERVBLFKCBJJL-UHFFFAOYSA-N
XLogP2.41
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 52.41
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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Related Compounds

1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea
CID 23153258
(1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 91301177
4-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine
CID 143321178
N'-[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
CID 23153603
tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate
CID 59852957
2-(2-fluoro-4-nitrophenoxy)pyridine-4-carboxylic acid
CID 61038317
[6-(2-chloro-4-nitrophenoxy)pyrimidin-4-yl]hydrazine
CID 80920687
1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea
CID 23153320
4-fluoro-6-(2-methoxy-4-nitrophenoxy)pyrimidine
CID 113305652
(4-nitrophenyl) N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59822966
3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea
CID 23153151
6-(2-fluoro-4-nitrophenoxy)pyridin-2-amine
CID 80653072

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea?
The IUPAC name of 3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea (CID 23153022) is 3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea is CN(C)C(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2F)ncn1.
What is the InChIKey of 3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea?
The InChIKey is HCERVBLFKCBJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O4/c1-18(2)13(20)17-11-6-12(16-7-15-11)23-10-4-3-8(19(21)22)5-9(10)14/h3-7H,1-2H3,(H,15,16,17,20).
What are the key properties of 3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea?
3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea has a molecular weight of 321.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea is sourced from PubChem (CID 23153022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).