methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate

C9H13N5O4 — CID 113221966

IUPACmethyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
SMILESCNc1ncnc(NCCC(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O4/c1-10-8-7(14(16)17)9(13-5-12-8)11-4-3-6(15)18-2/h5H,3-4H2,1-2H3,(H2,10,11,12,13)
InChIKeyCEALYGVZQLFNOG-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.40
Rot. Bonds6

About methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate

methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate (PubChem CID 113221966) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
PubChem CID113221966
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Namemethyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
SMILESCNc1ncnc(NCCC(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O4/c1-10-8-7(14(16)17)9(13-5-12-8)11-4-3-6(15)18-2/h5H,3-4H2,1-2H3,(H2,10,11,12,13)
InChIKeyCEALYGVZQLFNOG-UHFFFAOYSA-N
XLogP0.40
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide
CID 112726544
ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80788998
N,2,2-trimethyl-3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanamide
CID 103823303
6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 102809321
N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
CID 106343456
6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine
CID 115715755
4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 106138620
6-(2-methoxyethoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 80860362

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate?
The IUPAC name of methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate (CID 113221966) is methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate is CNc1ncnc(NCCC(=O)OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate?
The InChIKey is CEALYGVZQLFNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c1-10-8-7(14(16)17)9(13-5-12-8)11-4-3-6(15)18-2/h5H,3-4H2,1-2H3,(H2,10,11,12,13).
What are the key properties of methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate?
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate has a molecular weight of 255.23 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 113221966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).