[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea

C6H8N6O4 — CID 4254994

IUPAC[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea
SMILESCOc1ncnc(NNC(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H8N6O4/c1-16-5-3(12(14)15)4(8-2-9-5)10-11-6(7)13/h2H,1H3,(H3,7,11,13)(H,8,9,10)
InChIKeyQOVHNBVVERCVQN-UHFFFAOYSA-N
MW228.17 g/mol
LogP-0.61
Rot. Bonds4

About [(6-methoxy-5-nitropyrimidin-4-yl)amino]urea

[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea (PubChem CID 4254994) has the molecular formula C6H8N6O4 and a molecular weight of 228.17 g/mol. Its IUPAC name is [(6-methoxy-5-nitropyrimidin-4-yl)amino]urea.

Molecular Properties

Compound Name[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea
PubChem CID4254994
Molecular FormulaC6H8N6O4
Molecular Weight228.17 g/mol
Exact Mass228.06
IUPAC Name[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea
SMILESCOc1ncnc(NNC(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H8N6O4/c1-16-5-3(12(14)15)4(8-2-9-5)10-11-6(7)13/h2H,1H3,(H3,7,11,13)(H,8,9,10)
InChIKeyQOVHNBVVERCVQN-UHFFFAOYSA-N
XLogP-0.61
TPSA145.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
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

3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307924
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
4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535593
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102914130
tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
CID 104933036
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107153150
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'-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537087
4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 115292170
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine
CID 106303488

Frequently Asked Questions

What is the IUPAC name of [(6-methoxy-5-nitropyrimidin-4-yl)amino]urea?
The IUPAC name of [(6-methoxy-5-nitropyrimidin-4-yl)amino]urea (CID 4254994) is [(6-methoxy-5-nitropyrimidin-4-yl)amino]urea.
What is the SMILES notation for [(6-methoxy-5-nitropyrimidin-4-yl)amino]urea?
The canonical SMILES for [(6-methoxy-5-nitropyrimidin-4-yl)amino]urea is COc1ncnc(NNC(N)=O)c1[N+](=O)[O-].
What is the InChIKey of [(6-methoxy-5-nitropyrimidin-4-yl)amino]urea?
The InChIKey is QOVHNBVVERCVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6O4/c1-16-5-3(12(14)15)4(8-2-9-5)10-11-6(7)13/h2H,1H3,(H3,7,11,13)(H,8,9,10).
What are the key properties of [(6-methoxy-5-nitropyrimidin-4-yl)amino]urea?
[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea has a molecular weight of 228.17 g/mol, XLogP of -0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-methoxy-5-nitropyrimidin-4-yl)amino]urea is sourced from PubChem (CID 4254994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).