N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide

C25H24N8O3 — CID 22143025

IUPACN-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide
SMILESNc1nc(NCCNc2nccc(-c3ccc(NC(=O)Cc4ccccc4)cc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H24N8O3/c26-24-21(33(35)36)10-11-22(32-24)27-14-15-29-25-28-13-12-20(31-25)18-6-8-19(9-7-18)30-23(34)16-17-4-2-1-3-5-17/h1-13H,14-16H2,(H,30,34)(H3,26,27,32)(H,28,29,31)
InChIKeyDUSKZCCALLFOSM-UHFFFAOYSA-N
MW484.52 g/mol
LogP3.73
Rot. Bonds10

About N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide

N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide (PubChem CID 22143025) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide
PubChem CID22143025
Molecular FormulaC25H24N8O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC NameN-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide
SMILESNc1nc(NCCNc2nccc(-c3ccc(NC(=O)Cc4ccccc4)cc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H24N8O3/c26-24-21(33(35)36)10-11-22(32-24)27-14-15-29-25-28-13-12-20(31-25)18-6-8-19(9-7-18)30-23(34)16-17-4-2-1-3-5-17/h1-13H,14-16H2,(H,30,34)(H3,26,27,32)(H,28,29,31)
InChIKeyDUSKZCCALLFOSM-UHFFFAOYSA-N
XLogP3.73
TPSA160.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

N-[4-(2-aminopyrimidin-4-yl)phenyl]-2-phenylacetamide
CID 141138493
N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
CID 87938588
3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid
CID 68711250
6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 69270878
1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 57019058
2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 10083938
4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide
CID 22142855
2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethoxy]acetamide
CID 106239517
3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 79826302
6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989
6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 116650455
[4-(2-nitrophenyl)pyrimidin-2-yl]carbamic acid
CID 139503337

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide?
The IUPAC name of N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide (CID 22143025) is N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide?
The canonical SMILES for N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide is Nc1nc(NCCNc2nccc(-c3ccc(NC(=O)Cc4ccccc4)cc3)n2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide?
The InChIKey is DUSKZCCALLFOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3/c26-24-21(33(35)36)10-11-22(32-24)27-14-15-29-25-28-13-12-20(31-25)18-6-8-19(9-7-18)30-23(34)16-17-4-2-1-3-5-17/h1-13H,14-16H2,(H,30,34)(H3,26,27,32)(H,28,29,31).
What are the key properties of N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide?
N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide has a molecular weight of 484.52 g/mol, XLogP of 3.73, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 22143025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).