methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate

C9H11ClN4O4 — CID 114284007

IUPACmethyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate
SMILESCOC(=O)CC(C)Nc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O4/c1-5(3-6(15)18-2)13-9-7(14(16)17)8(10)11-4-12-9/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeySEBGGOZDKPIALA-UHFFFAOYSA-N
MW274.66 g/mol
LogP1.40
Rot. Bonds5

About methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate

methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate (PubChem CID 114284007) has the molecular formula C9H11ClN4O4 and a molecular weight of 274.66 g/mol. Its IUPAC name is methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate
PubChem CID114284007
Molecular FormulaC9H11ClN4O4
Molecular Weight274.66 g/mol
Exact Mass274.05
IUPAC Namemethyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate
SMILESCOC(=O)CC(C)Nc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O4/c1-5(3-6(15)18-2)13-9-7(14(16)17)8(10)11-4-12-9/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeySEBGGOZDKPIALA-UHFFFAOYSA-N
XLogP1.40
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
CID 62100858
6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine
CID 55035621
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol
CID 106162487
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine
CID 66196435
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine
CID 62100387
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
methyl 2-(6-chloro-5-nitropyrimidin-4-yl)sulfanylacetate
CID 62102190
6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine
CID 62101194
6-chloro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114182515
2-methylpropyl 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzoate
CID 23477346
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
CID 63959675

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate?
The IUPAC name of methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate (CID 114284007) is methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate.
What is the SMILES notation for methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate?
The canonical SMILES for methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate is COC(=O)CC(C)Nc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate?
The InChIKey is SEBGGOZDKPIALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O4/c1-5(3-6(15)18-2)13-9-7(14(16)17)8(10)11-4-12-9/h4-5H,3H2,1-2H3,(H,11,12,13).
What are the key properties of methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate?
methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate has a molecular weight of 274.66 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate is sourced from PubChem (CID 114284007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).