3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid

C10H14N4O5 — CID 113307924

IUPAC3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
SMILESCOc1ncnc(NCC(C)(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O5/c1-10(2,9(15)16)4-11-7-6(14(17)18)8(19-3)13-5-12-7/h5H,4H2,1-3H3,(H,15,16)(H,11,12,13)
InChIKeyCQJOKIQRECDHJN-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.92
Rot. Bonds6

About 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid

3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid (PubChem CID 113307924) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
PubChem CID113307924
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
SMILESCOc1ncnc(NCC(C)(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O5/c1-10(2,9(15)16)4-11-7-6(14(17)18)8(19-3)13-5-12-7/h5H,4H2,1-3H3,(H,15,16)(H,11,12,13)
InChIKeyCQJOKIQRECDHJN-UHFFFAOYSA-N
XLogP0.92
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.92
H-Bond Donors ≤ 52
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

1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107153150
tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
CID 104933036
[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea
CID 4254994
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106185337
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
CID 113492280
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102914130
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
CID 81163948
2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol
CID 107866016
N,2,2-trimethyl-3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanamide
CID 103823303
4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 115292170
N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106048476
6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine
CID 114694645

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid (CID 113307924) is 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid is COc1ncnc(NCC(C)(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is CQJOKIQRECDHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-10(2,9(15)16)4-11-7-6(14(17)18)8(19-3)13-5-12-7/h5H,4H2,1-3H3,(H,15,16)(H,11,12,13).
What are the key properties of 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid?
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 270.25 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 113307924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).