1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid

C9H10N4O4 — CID 115450491

IUPAC1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ncc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C9H10N4O4/c14-7(15)9(1-2-9)5-12-8-10-3-6(4-11-8)13(16)17/h3-4H,1-2,5H2,(H,14,15)(H,10,11,12)
InChIKeyUDMHVFOXAQZODD-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.66
Rot. Bonds5

About 1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115450491) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115450491
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ncc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C9H10N4O4/c14-7(15)9(1-2-9)5-12-8-10-3-6(4-11-8)13(16)17/h3-4H,1-2,5H2,(H,14,15)(H,10,11,12)
InChIKeyUDMHVFOXAQZODD-UHFFFAOYSA-N
XLogP0.66
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.66
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'}

Analyze 1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid
CID 81162217
N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine
CID 103353913
1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433261
1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid
CID 61292190
1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 102769964
N-[(1-ethylcyclobutyl)methyl]-5-nitropyrimidin-2-amine
CID 113434433
1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445700
1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433296
1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312185
1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid
CID 115450458
1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312206
N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine
CID 104626082

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid (CID 115450491) is 1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CNc2ncc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is UDMHVFOXAQZODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c14-7(15)9(1-2-9)5-12-8-10-3-6(4-11-8)13(16)17/h3-4H,1-2,5H2,(H,14,15)(H,10,11,12).
What are the key properties of 1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 238.20 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115450491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).