2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid

C11H14N4O4 — CID 81162217

IUPAC2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNc2ncc([N+](=O)[O-])cn2)CCC1
InChIInChI=1S/C11H14N4O4/c16-9(17)4-11(2-1-3-11)7-14-10-12-5-8(6-13-10)15(18)19/h5-6H,1-4,7H2,(H,16,17)(H,12,13,14)
InChIKeyXIHZGAGZBLEJIN-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.44
Rot. Bonds6

About 2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid

2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid (PubChem CID 81162217) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid
PubChem CID81162217
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNc2ncc([N+](=O)[O-])cn2)CCC1
InChIInChI=1S/C11H14N4O4/c16-9(17)4-11(2-1-3-11)7-14-10-12-5-8(6-13-10)15(18)19/h5-6H,1-4,7H2,(H,16,17)(H,12,13,14)
InChIKeyXIHZGAGZBLEJIN-UHFFFAOYSA-N
XLogP1.44
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(1-ethylcyclobutyl)methyl]-5-nitropyrimidin-2-amine
CID 113434433
1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450491
N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine
CID 103353913
2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid
CID 81160976
2-[1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclobutyl]acetic acid
CID 81162036
1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid
CID 61292190
2-[1-[(quinoxalin-2-ylamino)methyl]cyclobutyl]acetic acid
CID 81161057
2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid
CID 115555461
N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-nitropyrimidin-2-amine
CID 61212119
N-but-2-ynyl-5-nitropyrimidin-2-amine
CID 104626226
[1-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]cyclopropyl]methanol
CID 103721042
N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine
CID 104626082

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid (CID 81162217) is 2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid is O=C(O)CC1(CNc2ncc([N+](=O)[O-])cn2)CCC1.
What is the InChIKey of 2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid?
The InChIKey is XIHZGAGZBLEJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c16-9(17)4-11(2-1-3-11)7-14-10-12-5-8(6-13-10)15(18)19/h5-6H,1-4,7H2,(H,16,17)(H,12,13,14).
What are the key properties of 2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid?
2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid has a molecular weight of 266.26 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81162217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).