N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide

C19H18Cl2F3N11O2 — CID 58628996

IUPACN,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide
SMILESN/N=C(\N(N)c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C19H18Cl2F3N11O2/c20-9-1-2-10(11(21)7-9)15-13(34(27)17(33-26)19(22,23)24)8-30-18(32-15)29-6-5-28-14-4-3-12(35(36)37)16(25)31-14/h1-4,7-8H,5-6,26-27H2,(H3,25,28,31)(H,29,30,32)/b33-17-
InChIKeyYIFWATNEMOFCAZ-FZPRHHONSA-N
MW560.33 g/mol
LogP3.37
Rot. Bonds8

About N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide

N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide (PubChem CID 58628996) has the molecular formula C19H18Cl2F3N11O2 and a molecular weight of 560.33 g/mol. Its IUPAC name is N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide
PubChem CID58628996
Molecular FormulaC19H18Cl2F3N11O2
Molecular Weight560.33 g/mol
Exact Mass559.10
IUPAC NameN,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide
SMILESN/N=C(\N(N)c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C19H18Cl2F3N11O2/c20-9-1-2-10(11(21)7-9)15-13(34(27)17(33-26)19(22,23)24)8-30-18(32-15)29-6-5-28-14-4-3-12(35(36)37)16(25)31-14/h1-4,7-8H,5-6,26-27H2,(H3,25,28,31)(H,29,30,32)/b33-17-
InChIKeyYIFWATNEMOFCAZ-FZPRHHONSA-N
XLogP3.37
TPSA199.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.33
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide?
The IUPAC name of N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide (CID 58628996) is N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide.
What is the SMILES notation for N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide?
The canonical SMILES for N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide is N/N=C(\N(N)c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl)C(F)(F)F.
What is the InChIKey of N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide?
The InChIKey is YIFWATNEMOFCAZ-FZPRHHONSA-N. The full InChI is InChI=1S/C19H18Cl2F3N11O2/c20-9-1-2-10(11(21)7-9)15-13(34(27)17(33-26)19(22,23)24)8-30-18(32-15)29-6-5-28-14-4-3-12(35(36)37)16(25)31-14/h1-4,7-8H,5-6,26-27H2,(H3,25,28,31)(H,29,30,32)/b33-17-.
What are the key properties of N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide?
N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide has a molecular weight of 560.33 g/mol, XLogP of 3.37, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,2,2-trifluoroethanimidamide is sourced from PubChem (CID 58628996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).