N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide

C17H16N8O5 — CID 121073719

IUPACN-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide
SMILESCc1nccn1-c1cc(NCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ncn1
InChIInChI=1S/C17H16N8O5/c1-11-18-4-5-23(11)16-9-15(21-10-22-16)19-2-3-20-17(26)12-6-13(24(27)28)8-14(7-12)25(29)30/h4-10H,2-3H2,1H3,(H,20,26)(H,19,21,22)
InChIKeyAAWRGPHLJCZXEJ-UHFFFAOYSA-N
MW412.37 g/mol
LogP1.63
Rot. Bonds8

About N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide

N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide (PubChem CID 121073719) has the molecular formula C17H16N8O5 and a molecular weight of 412.37 g/mol. Its IUPAC name is N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide
PubChem CID121073719
Molecular FormulaC17H16N8O5
Molecular Weight412.37 g/mol
Exact Mass412.12
IUPAC NameN-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide
SMILESCc1nccn1-c1cc(NCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ncn1
InChIInChI=1S/C17H16N8O5/c1-11-18-4-5-23(11)16-9-15(21-10-22-16)19-2-3-20-17(26)12-6-13(24(27)28)8-14(7-12)25(29)30/h4-10H,2-3H2,1H3,(H,20,26)(H,19,21,22)
InChIKeyAAWRGPHLJCZXEJ-UHFFFAOYSA-N
XLogP1.63
TPSA171.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919538
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide
CID 121073995
5-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122290860
6-ethoxy-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
CID 122290944
4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide
CID 122290901
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 122290861
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(3-methylphenyl)acetamide
CID 122290839
2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919507
3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 121074502
1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 121074223
2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122290885
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 121073997

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide (CID 121073719) is N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide is Cc1nccn1-c1cc(NCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ncn1.
What is the InChIKey of N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide?
The InChIKey is AAWRGPHLJCZXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O5/c1-11-18-4-5-23(11)16-9-15(21-10-22-16)19-2-3-20-17(26)12-6-13(24(27)28)8-14(7-12)25(29)30/h4-10H,2-3H2,1H3,(H,20,26)(H,19,21,22).
What are the key properties of N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide?
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide has a molecular weight of 412.37 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 121073719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).