3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide

C9H12ClN5O3 — CID 106279542

IUPAC3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
SMILESCC(C)(CNc1nc(Cl)ncc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C9H12ClN5O3/c1-9(2,7(11)16)4-13-6-5(15(17)18)3-12-8(10)14-6/h3H,4H2,1-2H3,(H2,11,16)(H,12,13,14)
InChIKeyVXAKOGNFOCUQOX-UHFFFAOYSA-N
MW273.68 g/mol
LogP0.96
Rot. Bonds5

About 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide

3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide (PubChem CID 106279542) has the molecular formula C9H12ClN5O3 and a molecular weight of 273.68 g/mol. Its IUPAC name is 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
PubChem CID106279542
Molecular FormulaC9H12ClN5O3
Molecular Weight273.68 g/mol
Exact Mass273.06
IUPAC Name3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
SMILESCC(C)(CNc1nc(Cl)ncc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C9H12ClN5O3/c1-9(2,7(11)16)4-13-6-5(15(17)18)3-12-8(10)14-6/h3H,4H2,1-2H3,(H2,11,16)(H,12,13,14)
InChIKeyVXAKOGNFOCUQOX-UHFFFAOYSA-N
XLogP0.96
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 50.96
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide (CID 106279542) is 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide is CC(C)(CNc1nc(Cl)ncc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide?
The InChIKey is VXAKOGNFOCUQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O3/c1-9(2,7(11)16)4-13-6-5(15(17)18)3-12-8(10)14-6/h3H,4H2,1-2H3,(H2,11,16)(H,12,13,14).
What are the key properties of 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide?
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide has a molecular weight of 273.68 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 106279542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).