N-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine

C21H17Cl2N7O3 — CID 173234265

IUPACN-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine
SMILESCOc1nc(NCCc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H17Cl2N7O3/c1-33-21-16(30(31)32)4-5-17(29-21)24-7-6-18-27-11-14(20-25-8-9-26-20)19(28-18)13-3-2-12(22)10-15(13)23/h2-5,8-11H,6-7H2,1H3,(H,24,29)(H,25,26)
InChIKeyUINIZAPOFGAVFO-UHFFFAOYSA-N
MW486.32 g/mol
LogP4.81
Rot. Bonds8

About N-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine

N-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine (PubChem CID 173234265) has the molecular formula C21H17Cl2N7O3 and a molecular weight of 486.32 g/mol. Its IUPAC name is N-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine
PubChem CID173234265
Molecular FormulaC21H17Cl2N7O3
Molecular Weight486.32 g/mol
Exact Mass485.08
IUPAC NameN-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine
SMILESCOc1nc(NCCc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H17Cl2N7O3/c1-33-21-16(30(31)32)4-5-17(29-21)24-7-6-18-27-11-14(20-25-8-9-26-20)19(28-18)13-3-2-12(22)10-15(13)23/h2-5,8-11H,6-7H2,1H3,(H,24,29)(H,25,26)
InChIKeyUINIZAPOFGAVFO-UHFFFAOYSA-N
XLogP4.81
TPSA131.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine
CID 90990371
N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 142649362
N'-(6-methoxy-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 69485063
6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 69270878
N-[2-[4-(2-chlorophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173234269
N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-amine;6-[3-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]propylamino]pyridine-3-carbonitrile
CID 158281162
1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione
CID 22143089
1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine
CID 22318513
6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile
CID 156527383
N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173278976
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114156888
N-[2-(2-methoxy-4-pyridinyl)ethyl]-6-methyl-5-nitropyridin-2-amine
CID 122154444

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine?
The IUPAC name of N-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine (CID 173234265) is N-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine is COc1nc(NCCc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine?
The InChIKey is UINIZAPOFGAVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N7O3/c1-33-21-16(30(31)32)4-5-17(29-21)24-7-6-18-27-11-14(20-25-8-9-26-20)19(28-18)13-3-2-12(22)10-15(13)23/h2-5,8-11H,6-7H2,1H3,(H,24,29)(H,25,26).
What are the key properties of N-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine?
N-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine has a molecular weight of 486.32 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-6-methoxy-5-nitropyridin-2-amine is sourced from PubChem (CID 173234265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).