2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide

C12H12ClN7O2 — CID 67210652

IUPAC2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide
SMILES[H]/N=C(\N)CNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN7O2/c13-7-1-3-8(4-2-7)18-12-17-5-9(20(21)22)11(19-12)16-6-10(14)15/h1-5H,6H2,(H3,14,15)(H2,16,17,18,19)
InChIKeyVRZMIUWTXKREPB-UHFFFAOYSA-N
MW321.73 g/mol
LogP2.13
Rot. Bonds6

About 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide

2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide (PubChem CID 67210652) has the molecular formula C12H12ClN7O2 and a molecular weight of 321.73 g/mol. Its IUPAC name is 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide.

Molecular Properties

Compound Name2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide
PubChem CID67210652
Molecular FormulaC12H12ClN7O2
Molecular Weight321.73 g/mol
Exact Mass321.07
IUPAC Name2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide
SMILES[H]/N=C(\N)CNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN7O2/c13-7-1-3-8(4-2-7)18-12-17-5-9(20(21)22)11(19-12)16-6-10(14)15/h1-5H,6H2,(H3,14,15)(H2,16,17,18,19)
InChIKeyVRZMIUWTXKREPB-UHFFFAOYSA-N
XLogP2.13
TPSA142.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21080784
N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 21077528
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 68581957
2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine
CID 21080855
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 68580617
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine
CID 21080822
4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
CID 52949369
4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid
CID 21080929

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide?
The IUPAC name of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide (CID 67210652) is 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide.
What is the SMILES notation for 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide?
The canonical SMILES for 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide is [H]/N=C(\N)CNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide?
The InChIKey is VRZMIUWTXKREPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN7O2/c13-7-1-3-8(4-2-7)18-12-17-5-9(20(21)22)11(19-12)16-6-10(14)15/h1-5H,6H2,(H3,14,15)(H2,16,17,18,19).
What are the key properties of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide?
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide has a molecular weight of 321.73 g/mol, XLogP of 2.13, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide is sourced from PubChem (CID 67210652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).