methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate

C10H13N5O6 — CID 100912999

IUPACmethyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
SMILESCOC(=O)CNc1ncc([N+](=O)[O-])c(NCC(=O)OC)n1
InChIInChI=1S/C10H13N5O6/c1-20-7(16)4-11-9-6(15(18)19)3-12-10(14-9)13-5-8(17)21-2/h3H,4-5H2,1-2H3,(H2,11,12,13,14)
InChIKeyDDXCAFVUCIREOH-UHFFFAOYSA-N
MW299.24 g/mol
LogP-0.45
Rot. Bonds7

About methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate

methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate (PubChem CID 100912999) has the molecular formula C10H13N5O6 and a molecular weight of 299.24 g/mol. Its IUPAC name is methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
PubChem CID100912999
Molecular FormulaC10H13N5O6
Molecular Weight299.24 g/mol
Exact Mass299.09
IUPAC Namemethyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
SMILESCOC(=O)CNc1ncc([N+](=O)[O-])c(NCC(=O)OC)n1
InChIInChI=1S/C10H13N5O6/c1-20-7(16)4-11-9-6(15(18)19)3-12-10(14-9)13-5-8(17)21-2/h3H,4-5H2,1-2H3,(H2,11,12,13,14)
InChIKeyDDXCAFVUCIREOH-UHFFFAOYSA-N
XLogP-0.45
TPSA145.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one
CID 154371838
4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine
CID 114044202
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate
CID 140821913
3-[(2-hydrazinyl-5-nitropyrimidin-4-yl)amino]-N,2,2-trimethylpropanamide
CID 106280909
2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol
CID 106198498
3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311779
2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide
CID 106343280
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
2-hydrazinyl-5-nitro-N-(2,3,3-trimethylbutyl)pyrimidin-4-amine
CID 114045169
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221
3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
CID 114045405

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate (CID 100912999) is methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate is COC(=O)CNc1ncc([N+](=O)[O-])c(NCC(=O)OC)n1.
What is the InChIKey of methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate?
The InChIKey is DDXCAFVUCIREOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O6/c1-20-7(16)4-11-9-6(15(18)19)3-12-10(14-9)13-5-8(17)21-2/h3H,4-5H2,1-2H3,(H2,11,12,13,14).
What are the key properties of methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate?
methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate has a molecular weight of 299.24 g/mol, XLogP of -0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 100912999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).