[3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid

C17H13FN6O4 — CID 90358710

IUPAC[3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(Nc2nc(Nc3ccc(F)cc3)ncc2[N+](=O)[O-])c1
InChIInChI=1S/C17H13FN6O4/c18-10-4-6-11(7-5-10)21-16-19-9-14(24(27)28)15(23-16)20-12-2-1-3-13(8-12)22-17(25)26/h1-9,22H,(H,25,26)(H2,19,20,21,23)
InChIKeyYNHKZGWPJGHCHQ-UHFFFAOYSA-N
MW384.33 g/mol
LogP4.10
Rot. Bonds6

About [3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid

[3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid (PubChem CID 90358710) has the molecular formula C17H13FN6O4 and a molecular weight of 384.33 g/mol. Its IUPAC name is [3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid
PubChem CID90358710
Molecular FormulaC17H13FN6O4
Molecular Weight384.33 g/mol
Exact Mass384.10
IUPAC Name[3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(Nc2nc(Nc3ccc(F)cc3)ncc2[N+](=O)[O-])c1
InChIInChI=1S/C17H13FN6O4/c18-10-4-6-11(7-5-10)21-16-19-9-14(24(27)28)15(23-16)20-12-2-1-3-13(8-12)22-17(25)26/h1-9,22H,(H,25,26)(H2,19,20,21,23)
InChIKeyYNHKZGWPJGHCHQ-UHFFFAOYSA-N
XLogP4.10
TPSA142.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.10
H-Bond Donors ≤ 54
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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Related Compounds

[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid
CID 174840132
3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid
CID 90358627
N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide
CID 127035030
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077481
N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 175186645
4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 114043882
3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 127034842
[3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
CID 90373764
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 68581957
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid?
The IUPAC name of [3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid (CID 90358710) is [3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid.
What is the SMILES notation for [3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid?
The canonical SMILES for [3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid is O=C(O)Nc1cccc(Nc2nc(Nc3ccc(F)cc3)ncc2[N+](=O)[O-])c1.
What is the InChIKey of [3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid?
The InChIKey is YNHKZGWPJGHCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O4/c18-10-4-6-11(7-5-10)21-16-19-9-14(24(27)28)15(23-16)20-12-2-1-3-13(8-12)22-17(25)26/h1-9,22H,(H,25,26)(H2,19,20,21,23).
What are the key properties of [3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid?
[3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid has a molecular weight of 384.33 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid is sourced from PubChem (CID 90358710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).