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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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).