[4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea

C17H12FN5O3 — CID 46704086

IUPAC[4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea
SMILESNC(=O)Nc1nc(-c2ccc(F)cc2)cc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H12FN5O3/c18-12-5-1-10(2-6-12)14-9-15(21-17(20-14)22-16(19)24)11-3-7-13(8-4-11)23(25)26/h1-9H,(H3,19,20,21,22,24)
InChIKeyYOSRZVSDGNRVJK-UHFFFAOYSA-N
MW353.31 g/mol
LogP3.35
Rot. Bonds4

About [4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea

[4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea (PubChem CID 46704086) has the molecular formula C17H12FN5O3 and a molecular weight of 353.31 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea
PubChem CID46704086
Molecular FormulaC17H12FN5O3
Molecular Weight353.31 g/mol
Exact Mass353.09
IUPAC Name[4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea
SMILESNC(=O)Nc1nc(-c2ccc(F)cc2)cc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H12FN5O3/c18-12-5-1-10(2-6-12)14-9-15(21-17(20-14)22-16(19)24)11-3-7-13(8-4-11)23(25)26/h1-9H,(H3,19,20,21,22,24)
InChIKeyYOSRZVSDGNRVJK-UHFFFAOYSA-N
XLogP3.35
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[6-(4-fluorophenyl)-4-(4-nitrophenyl)-2-pyridinyl]phenol
CID 135409815
N-(4-fluorophenyl)-1-methyl-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 771732
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 3500120
5-(4-fluorophenyl)-2-(4-nitrophenyl)pyridine
CID 172619087
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434
2-(carbamoylamino)-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide
CID 59285840
2-(4-fluorophenyl)-4-nitroaniline
CID 139699338
4-[2,6-bis(4-nitrophenyl)-4-pyridinyl]phenol
CID 141380710
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 126060321
4-methoxy-6-(4-nitrophenyl)-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide
CID 12784870
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 126058063

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea?
The IUPAC name of [4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea (CID 46704086) is [4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea.
What is the SMILES notation for [4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea?
The canonical SMILES for [4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea is NC(=O)Nc1nc(-c2ccc(F)cc2)cc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea?
The InChIKey is YOSRZVSDGNRVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O3/c18-12-5-1-10(2-6-12)14-9-15(21-17(20-14)22-16(19)24)11-3-7-13(8-4-11)23(25)26/h1-9H,(H3,19,20,21,22,24).
What are the key properties of [4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea?
[4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea has a molecular weight of 353.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]urea is sourced from PubChem (CID 46704086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).