3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea

C21H27FN6O4 — CID 23152992

IUPAC3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCN(C)C(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3F)ccn2)CC1
InChIInChI=1S/C21H27FN6O4/c1-25-10-12-27(13-11-25)9-3-8-26(2)21(29)24-20-15-17(6-7-23-20)32-19-5-4-16(28(30)31)14-18(19)22/h4-7,14-15H,3,8-13H2,1-2H3,(H,23,24,29)
InChIKeyXNNQUNNRQPDIFX-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.02
Rot. Bonds8

About 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea

3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 23152992) has the molecular formula C21H27FN6O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID23152992
Molecular FormulaC21H27FN6O4
Molecular Weight446.48 g/mol
Exact Mass446.21
IUPAC Name3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCN(C)C(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3F)ccn2)CC1
InChIInChI=1S/C21H27FN6O4/c1-25-10-12-27(13-11-25)9-3-8-26(2)21(29)24-20-15-17(6-7-23-20)32-19-5-4-16(28(30)31)14-18(19)22/h4-7,14-15H,3,8-13H2,1-2H3,(H,23,24,29)
InChIKeyXNNQUNNRQPDIFX-UHFFFAOYSA-N
XLogP3.02
TPSA104.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 23152992) is 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea is CN1CCN(CCCN(C)C(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3F)ccn2)CC1.
What is the InChIKey of 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is XNNQUNNRQPDIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O4/c1-25-10-12-27(13-11-25)9-3-8-26(2)21(29)24-20-15-17(6-7-23-20)32-19-5-4-16(28(30)31)14-18(19)22/h4-7,14-15H,3,8-13H2,1-2H3,(H,23,24,29).
What are the key properties of 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 446.48 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 23152992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).