3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid

C14H13FN6O4 — CID 90358627

IUPAC3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(Nc2nc(Nc3ccc(F)cc3)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C14H13FN6O4/c15-8-1-3-9(4-2-8)18-13-16-5-11(21(24)25)12(19-13)17-10-6-20(7-10)14(22)23/h1-5,10H,6-7H2,(H,22,23)(H2,16,17,18,19)
InChIKeyFBWNYMYFVDEEGW-UHFFFAOYSA-N
MW348.29 g/mol
LogP2.04
Rot. Bonds5

About 3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid

3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid (PubChem CID 90358627) has the molecular formula C14H13FN6O4 and a molecular weight of 348.29 g/mol. Its IUPAC name is 3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid
PubChem CID90358627
Molecular FormulaC14H13FN6O4
Molecular Weight348.29 g/mol
Exact Mass348.10
IUPAC Name3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(Nc2nc(Nc3ccc(F)cc3)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C14H13FN6O4/c15-8-1-3-9(4-2-8)18-13-16-5-11(21(24)25)12(19-13)17-10-6-20(7-10)14(22)23/h1-5,10H,6-7H2,(H,22,23)(H2,16,17,18,19)
InChIKeyFBWNYMYFVDEEGW-UHFFFAOYSA-N
XLogP2.04
TPSA133.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 52.04
H-Bond Donors ≤ 53
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

[3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid
CID 90358710
4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 118734735
N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 134007604
4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 51964330
tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid
CID 67047148
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid
CID 21080929
CID 155524810
CID 155524810
4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 135342259
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 68581957
[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
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid (CID 90358627) is 3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid is O=C(O)N1CC(Nc2nc(Nc3ccc(F)cc3)ncc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid?
The InChIKey is FBWNYMYFVDEEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN6O4/c15-8-1-3-9(4-2-8)18-13-16-5-11(21(24)25)12(19-13)17-10-6-20(7-10)14(22)23/h1-5,10H,6-7H2,(H,22,23)(H2,16,17,18,19).
What are the key properties of 3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid?
3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid has a molecular weight of 348.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 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]azetidine-1-carboxylic acid is sourced from PubChem (CID 90358627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).