2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid

C13H17ClN4O4 — CID 175275372

IUPAC2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N(c1nc(Cl)ncc1[N+](=O)[O-])C1CCC1
InChIInChI=1S/C13H17ClN4O4/c1-3-13(2,11(19)20)17(8-5-4-6-8)10-9(18(21)22)7-15-12(14)16-10/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyDXAQMEPJVWDNJC-UHFFFAOYSA-N
MW328.76 g/mol
LogP2.65
Rot. Bonds6

About 2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid

2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid (PubChem CID 175275372) has the molecular formula C13H17ClN4O4 and a molecular weight of 328.76 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid
PubChem CID175275372
Molecular FormulaC13H17ClN4O4
Molecular Weight328.76 g/mol
Exact Mass328.09
IUPAC Name2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N(c1nc(Cl)ncc1[N+](=O)[O-])C1CCC1
InChIInChI=1S/C13H17ClN4O4/c1-3-13(2,11(19)20)17(8-5-4-6-8)10-9(18(21)22)7-15-12(14)16-10/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyDXAQMEPJVWDNJC-UHFFFAOYSA-N
XLogP2.65
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.65
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid (CID 175275372) is 2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid is CCC(C)(C(=O)O)N(c1nc(Cl)ncc1[N+](=O)[O-])C1CCC1.
What is the InChIKey of 2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid?
The InChIKey is DXAQMEPJVWDNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O4/c1-3-13(2,11(19)20)17(8-5-4-6-8)10-9(18(21)22)7-15-12(14)16-10/h7-8H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid?
2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid has a molecular weight of 328.76 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid is sourced from PubChem (CID 175275372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).