methyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate

C17H12Cl2N4O5 — CID 67094483

IUPACmethyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)nc(N(C)c2ccco2)c1Cl
InChIInChI=1S/C17H12Cl2N4O5/c1-22(12-4-3-7-28-12)16-13(19)14(17(24)27-2)20-15(21-16)9-5-6-10(18)11(8-9)23(25)26/h3-8H,1-2H3
InChIKeyPJNKRUYVLYPXOI-UHFFFAOYSA-N
MW423.21 g/mol
LogP4.51
Rot. Bonds5

About methyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate

methyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate (PubChem CID 67094483) has the molecular formula C17H12Cl2N4O5 and a molecular weight of 423.21 g/mol. Its IUPAC name is methyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate
PubChem CID67094483
Molecular FormulaC17H12Cl2N4O5
Molecular Weight423.21 g/mol
Exact Mass422.02
IUPAC Namemethyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)nc(N(C)c2ccco2)c1Cl
InChIInChI=1S/C17H12Cl2N4O5/c1-22(12-4-3-7-28-12)16-13(19)14(17(24)27-2)20-15(21-16)9-5-6-10(18)11(8-9)23(25)26/h3-8H,1-2H3
InChIKeyPJNKRUYVLYPXOI-UHFFFAOYSA-N
XLogP4.51
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 54.51
H-Bond Donors ≤ 50
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 methyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate (CID 67094483) is methyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)nc(N(C)c2ccco2)c1Cl.
What is the InChIKey of methyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate?
The InChIKey is PJNKRUYVLYPXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O5/c1-22(12-4-3-7-28-12)16-13(19)14(17(24)27-2)20-15(21-16)9-5-6-10(18)11(8-9)23(25)26/h3-8H,1-2H3.
What are the key properties of methyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate has a molecular weight of 423.21 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(4-chloro-3-nitrophenyl)-6-[furan-2-yl(methyl)amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 67094483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).