2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea

C7H11N7O3 — CID 83117408

IUPAC2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
SMILESNC(=O)NCCNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H11N7O3/c8-5-4(14(16)17)6(13-3-12-5)10-1-2-11-7(9)15/h3H,1-2H2,(H3,9,11,15)(H3,8,10,12,13)
InChIKeyUIZAATQAQULNAB-UHFFFAOYSA-N
MW241.21 g/mol
LogP-0.95
Rot. Bonds5

About 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea

2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea (PubChem CID 83117408) has the molecular formula C7H11N7O3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
PubChem CID83117408
Molecular FormulaC7H11N7O3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
SMILESNC(=O)NCCNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H11N7O3/c8-5-4(14(16)17)6(13-3-12-5)10-1-2-11-7(9)15/h3H,1-2H2,(H3,9,11,15)(H3,8,10,12,13)
InChIKeyUIZAATQAQULNAB-UHFFFAOYSA-N
XLogP-0.95
TPSA162.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787351
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
CID 2960753
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
2-[(6-amino-5-methoxypyrimidin-4-yl)amino]ethylurea
CID 83118452
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide
CID 80793356
4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide
CID 80849403
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462
N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 106332353
5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
CID 80846201

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea?
The IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea (CID 83117408) is 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea.
What is the SMILES notation for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea?
The canonical SMILES for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea is NC(=O)NCCNc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea?
The InChIKey is UIZAATQAQULNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N7O3/c8-5-4(14(16)17)6(13-3-12-5)10-1-2-11-7(9)15/h3H,1-2H2,(H3,9,11,15)(H3,8,10,12,13).
What are the key properties of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea?
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea has a molecular weight of 241.21 g/mol, XLogP of -0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea is sourced from PubChem (CID 83117408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).