2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide

C9H12ClN5O3 — CID 62101026

IUPAC2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN5O3/c1-13(2)6(16)4-14(3)9-7(15(17)18)8(10)11-5-12-9/h5H,4H2,1-3H3
InChIKeyOESTWZWMHIZJLX-UHFFFAOYSA-N
MW273.68 g/mol
LogP0.56
Rot. Bonds4

About 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide

2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide (PubChem CID 62101026) has the molecular formula C9H12ClN5O3 and a molecular weight of 273.68 g/mol. Its IUPAC name is 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide
PubChem CID62101026
Molecular FormulaC9H12ClN5O3
Molecular Weight273.68 g/mol
Exact Mass273.06
IUPAC Name2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN5O3/c1-13(2)6(16)4-14(3)9-7(15(17)18)8(10)11-5-12-9/h5H,4H2,1-3H3
InChIKeyOESTWZWMHIZJLX-UHFFFAOYSA-N
XLogP0.56
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 50.56
H-Bond Donors ≤ 50
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

6-chloro-N-methyl-5-nitro-N-propylpyrimidin-4-amine
CID 62102659
6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 62102823
2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide
CID 80808538
6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 62100855
6-chloro-N-(furan-3-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine
CID 55035481
6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine
CID 62101349
2-[(6-chloro-5-nitropyrimidin-4-yl)-(2-hydroxyethyl)amino]ethanol
CID 13157472
6-chloro-N-methyl-5-nitro-N-pentan-3-ylpyrimidin-4-amine
CID 62100691
6-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 62101850
6-chloro-N-[(2-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine
CID 62101190
N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine
CID 62101199
6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 107870670

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide (CID 62101026) is 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide is CN(C)C(=O)CN(C)c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide?
The InChIKey is OESTWZWMHIZJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O3/c1-13(2)6(16)4-14(3)9-7(15(17)18)8(10)11-5-12-9/h5H,4H2,1-3H3.
What are the key properties of 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide?
2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide has a molecular weight of 273.68 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 62101026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).