[4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid

C21H17FN6O5 — CID 69192356

IUPAC[4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(NC2CCC(=O)c3ccccc32)n1
InChIInChI=1S/C21H17FN6O5/c22-11-5-6-15(26-21(30)31)16(9-11)25-20-23-10-17(28(32)33)19(27-20)24-14-7-8-18(29)13-4-2-1-3-12(13)14/h1-6,9-10,14,26H,7-8H2,(H,30,31)(H2,23,24,25,27)
InChIKeyXUDRXYRKXPYOED-UHFFFAOYSA-N
MW452.40 g/mol
LogP4.49
Rot. Bonds6

About [4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid

[4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid (PubChem CID 69192356) has the molecular formula C21H17FN6O5 and a molecular weight of 452.40 g/mol. Its IUPAC name is [4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid
PubChem CID69192356
Molecular FormulaC21H17FN6O5
Molecular Weight452.40 g/mol
Exact Mass452.12
IUPAC Name[4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(NC2CCC(=O)c3ccccc32)n1
InChIInChI=1S/C21H17FN6O5/c22-11-5-6-15(26-21(30)31)16(9-11)25-20-23-10-17(28(32)33)19(27-20)24-14-7-8-18(29)13-4-2-1-3-12(13)14/h1-6,9-10,14,26H,7-8H2,(H,30,31)(H2,23,24,25,27)
InChIKeyXUDRXYRKXPYOED-UHFFFAOYSA-N
XLogP4.49
TPSA159.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid?
The IUPAC name of [4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid (CID 69192356) is [4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid.
What is the SMILES notation for [4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid?
The canonical SMILES for [4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid is O=C(O)Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(NC2CCC(=O)c3ccccc32)n1.
What is the InChIKey of [4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid?
The InChIKey is XUDRXYRKXPYOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O5/c22-11-5-6-15(26-21(30)31)16(9-11)25-20-23-10-17(28(32)33)19(27-20)24-14-7-8-18(29)13-4-2-1-3-12(13)14/h1-6,9-10,14,26H,7-8H2,(H,30,31)(H2,23,24,25,27).
What are the key properties of [4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid?
[4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid has a molecular weight of 452.40 g/mol, XLogP of 4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[[5-nitro-4-[(4-oxo-2,3-dihydro-1H-naphthalen-1-yl)amino]pyrimidin-2-yl]amino]phenyl]carbamic acid is sourced from PubChem (CID 69192356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).